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# QMRF# help Title help Last updated help View Download help
1 Q53-55-56-522 Artificial Intelligence Expert Predictive System (AIEPS) model for aqueous solubility 2016-11-11 13:01 View Attachment(s) available (2) html.png pdf.png xls.png xml.png
2 Q52-55-56-521 Artificial Intelligence Expert Predictive System (AIEPS) model for acute fish (fathead minnow) toxicity 2016-11-11 12:39 View Attachment(s) available (2) html.png pdf.png xls.png xml.png
3 Q52-55-56-520 Artificial Intelligence Expert Predictive System (AIEPS) model for acute toxicity to Daphnia magna 2016-11-11 12:39 View Attachment(s) available (2) html.png pdf.png xls.png xml.png

QMRF Number: Q52-55-56-520
QMRF

QSAR Model Reporting Format

Version: 1.3
Name: (Q)SAR Model Reporting Format
Author: Joint Research Centre, European Commission
Date: May 2012
Contact: Joint Research Centre, European Commission
e-mail: JRC-IHCP-COMPUTOX@ec.europa.eu
www: http://ihcp.jrc.ec.europa.eu/

1.QSAR identifier

1.1 QSAR identifier (title)

Artificial Intelligence Expert Predictive System (AIEPS) model for acute toxicity to Daphnia magna

1.2 Other related models

1.3 Software coding the model

Accelrys Accord Chemistry SDK v 6.1
Accord Software Development Kit
BIOVIA 5005 Wateridge Vista Drive, San Diego, CA 92121 USA Tel: +1 858 799 5000
http://accelrys.com/; http://accelrys.com/products/datasheets/accord-chemistry-cartridge.pdf
Accelrys Accord Chemistry Control 6 Runtime
Active X Chemistry control - database files used by windows installer
BIOVIA 5005 Wateridge Vista Drive, San Diego, CA 92121 USA Tel: +1 858 799 5000
http://accelrys.com/; http://accelrys.com/products/datasheets/accord-chemistry-control.pdf

2.General information

2.1 Date of QMRF

22 December, 2015

2.2 QMRF author(s) and contact details

Mark Lewis
Health Canada
99 Metcalfe St., Ottawa, Ontario, Canada, K1A 0K9
mark.lewis@canada.ca
http://www.hc-sc.gc.ca/ewh-semt/index-eng.php

2.3 Date of QMRF update(s)

2.4 QMRF update(s)

2.5 Model developer(s) and contact details

Stefan P. Niculescu
Scientific Consultant

spniculescu@gmail.com

2.6 Date of model development and/or publication

9 November 2012

2.7 Reference(s) to main scientific papers and/or software package

Kaiser KLE and Niculescu SP (2001). Modeling acute toxicity of chemicals to Daphnia magna: A probabilistic neural network approach. Environmental toxicology and chemistry 20 (2) 420-431.
Niculescu SP, Kaiser KLE and Schultz TW (2000). Modeling the toxicity of chemicals to Tetrahymena pyriformis using molecular fragment descriptors and probabilistic neural networks. Archives of environmental contamination and toxicology 39 (3) 289-329
Niculescu SP, Atkinson A, Hammond G & Lewis M (2004). Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow. SAR and QSAR in Environmental Research 15 (4) 293-309.
Niculescu SP, Lewis MA and Tigner J (2008). Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna. SAR and QSAR in Environmental Research 19 (7-8) 735-750.
Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego”

2.8 Availability of information about the model

The model and training set are not proprietary.

The setup involves installation of Accelrys Chemistry Control 6.0.1 Runtime and Accord SDK 6.1 Runtime. Consult with Accelrys/Biovia on any legal obligations or limitations.

2.9 Availability of another QMRF for exactly the same model

3.Defining the endpoint - OECD Principle 1

3.1 Species

Daphnia magna

3.2 Endpoint

QMRF 3. 1. Short-term toxicity to Daphnia (immobilisation). . OECD 202 Daphnia sp Acute Immobilisation Test

3.3 Comment on endpoint

Daphnia magna 48h LC50 - concentration of test chemical that kills 50% of the test subjects in a 48-h exposure test.

3.4 Endpoint units

mmol/L or mg/L

3.5 Dependent variable

The relationship between Daphnia magna 48h LC50 and selected molecular fragment descriptors is implemented through a basic Probabilistic Neural Network (PNN) with Gaussian kernel (statistical corrections included). Atoms and fragment information is generated directly from molecular structure using fragment chemistry data mining. The model may handle both inorganic and organic compounds. All data modeling is performed at the level of Log (mmol/L) units.

3.6 Experimental protocol

Not specified

3.7 Endpoint data quality and variability

The toxicity information stored in this database is the result of a critical evaluation of the data in the US Environmental Protection Agency ECOTOX database, scientific publications and protected data sources. Wherever applicable, the compounds are identified using Chemical Abstracts Service Registry Numbers (CAS RN). Retrieval and validation of CAS RN and molecular structure data has been performed using the PubChem on-line search engine. The database contains measured D. magna LC50 information for 1052 chemical structures (both organics and inorganics).

4.Defining the algorithm - OECD Principle 2

4.1 Type of model

Probabilistic Neural Network with Gaussian kernel (statistical corrections) included

4.2 Explicit algorithm

PNN Algorithm
Probabilistic Neural Network with Gaussian kernel (statistical corrections) included

see Attachment

Details on PNN methodology may be found here:

Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego

4.3 Descriptors in the model

number of silver atoms, count
number of silver atoms
number of arsenic atoms, count
number of arsenic atoms
number of boron atoms, count
number of boron atoms
number of barium atoms, count
number of barium atoms
number of berilium atoms, count
number of berilium atoms
number of bromine atoms, count
number of bromine atoms
number of carbon atoms, count
number of carbon atoms
number of calcium atoms, count
number of calcium atoms
number of cadmium atoms, count
number of cadmium atoms
number of chlorine atoms, count
number of chlorine atoms
number of cobalt atoms, count
number of cobalt atoms
number of chromium atoms, count
number of chromium atoms
number of copper atoms, count
number of copper atoms
number of fluorine atoms, count
number of fluorine atoms
number of iron atoms, count
number of iron atoms
number of hydrogen atoms, count
number of hydrogen atoms
number of mercury atoms, count
number of mercury atoms
number of iodine atoms, count
number of iodine atoms
number of magnesium atoms, count
number of magnesium atoms
number of manganese atoms, count
number of manganese atoms
number of nitrogen atoms, count
number of nitrogen atoms
cumulative number of sodium, potassium and lithium atoms, count
cumulative number of sodium, potassium and lithium atoms
number of oxygen atoms, count
number of oxygen atoms
number of phosphorus atoms, count
number of phosphorus atoms
number of lead atoms, count
number of lead atoms
number of sulfur atoms, count
number of sulfur atoms
number of selenium atoms, count
number of selenium atoms
number of silicon atoms, count
number of silicon atoms
number of tin atoms, count
number of tin atoms
number of uranium atoms, count
number of uranium atoms
number of vanadium atoms, count
number of vanadium atoms
number of zinc atoms,
number of zinc atoms
ratio between the cumulative number of nitrogen and oxygen atoms in the molecule over the cumulative number of nitrogen, oxygen and carbon atoms (1 for inorganics),
ratio between the cumulative number of nitrogen and oxygen atoms in the molecule over the cumulative number of nitrogen, oxygen and carbon atoms (1 for inorganics)
number of methyl groups,
number of methyl groups
number of triple bonds between carbon atoms,
number of triple bonds between carbon atoms
number of nitrile groups, carbonitrile excluded,
number of nitrile groups, carbonitrile excluded
number of C-C#N groups,
number of C-C#N groups
number of N=C=S groups,
number of N=C=S groups
number of S=C groups, isothiocyanat excluded,
number of S=C groups, isothiocyanat excluded
number of S-C#N groups,
number of S-C#N groups
number of S-C groups, thiocyanat excluded,
number of S-C groups, thiocyanat excluded
number of N-N, N=N, and N#N groups,
number of N-N, N=N, and N#N groups
number of amide groups attached to carbons from rings,
number of amide groups attached to carbons from rings
number of amide groups attached to carbons not part of rings,
number of amide groups attached to carbons not part of rings
number of amide groups not connected to carbons,
number of amide groups not connected to carbons
number of amine groups attached to carbons from rings,
number of amine groups attached to carbons from rings
number of amine groups attached to carbons not part of rings, amides excluded,
number of amine groups attached to carbons not part of rings, amides excluded
number of amine groups not attached to carbons,
number of amine groups not attached to carbons
number of carbon-halogen bonds where the carbons are in rings,
number of carbon-halogen bonds where the carbons are in rings
number of CF3 groups,
number of CF3 groups
number of CCl3 groups,
number of CCl3 groups
number of carbon-halogen bonds where the carbons are not part of rings,
number of carbon-halogen bonds where the carbons are not part of rings
number of OH groups attached to carbons from rings,
number of OH groups attached to carbons from rings
number of C-O groups where C is part of a ring, RingC-OH excluded,
number of C-O groups where C is part of a ring, RingC-OH excluded
number of ester bridges,
number of ester bridges
number of ether bridges, ester bridges excluded,
number of ether bridges, ester bridges excluded
number of carboxyl groups attached to carbons from rings,
number of carboxyl groups attached to carbons from rings
number of carboxyl groups, RingC-carboxyl excluded,
number of carboxyl groups, RingC-carboxyl excluded
number of C-OH groups where C is not is ring, carboxyls excluded, g/mole
number of C-OH groups where C is not is ring, carboxyls excluded
number of O-C(=O)([]) bridges, carboxyls and esters excluded,
number of O-C(=O)([]) bridges, carboxyls and esters excluded
number of C=O groups where the carbon is not part of a ring, and excluding those included in amides, carboxyls, ester bridges, isocyanat and aldehydes, but including those part of OC(=O)O groups,
number of C=O groups where the carbon is not part of a ring, and excluding those included in amides, carboxyls, ester bridges, isocyanat and aldehydes, but including those part of OC(=O)O groups
number of OH groups attached to nitrogen,
number of OH groups attached to nitrogen
number of nitrogen-halogens bonds,
number of nitrogen-halogens bonds
number of NO2 groups attached to carbons from aromatic rings,
number of NO2 groups attached to carbons from aromatic rings
number of nitrate groups,
number of nitrate groups
number of NO2 groups not attached to carbons from rings, nitrate excluded,
number of NO2 groups not attached to carbons from rings, nitrate excluded
Number of N=O groups, NO2 excluded,
Number of N=O groups, NO2 excluded
ratio between the cumulative number of nitrogen and oxygen atoms in the molecule which are not part of N(=O)=O groups over the number of carbons (0 for inorganics),
ratio between the cumulative number of nitrogen and oxygen atoms in the molecule which are not part of N(=O)=O groups over the number of carbons (0 for inorganics)
number of aldehyde groups,
number of aldehyde groups
number of bridges consisting of a sulphur atom connected with only three oxygens and made of two S=O and one S-O subgroups,
number of bridges consisting of a sulphur atom connected with only three oxygens and made of two S=O and one S-O subgroups
number of bridges consisting of a sulphur atom connected with four oxygens and made of two S=O and two S-O subgroups,
number of bridges consisting of a sulphur atom connected with four oxygens and made of two S=O and two S-O subgroups
number of bridges consisting of a sulphur atom connected with two oxygens through double bonds, excluding sulfonic and sulfate bridges,
number of bridges consisting of a sulphur atom connected with two oxygens through double bonds, excluding sulfonic and sulfate bridges
number of S=O groups not part of S(=O)=O bridges,
number of S=O groups not part of S(=O)=O bridges
number of vinyl groups,
number of vinyl groups
number of quinone groups,
number of quinone groups
number of CC(=O)C groups, quinones excluded,
number of CC(=O)C groups, quinones excluded
number of sulphur-hydrogen bonds,
number of sulphur-hydrogen bonds
number of bridges consisting of a nitrogen atom connected through single bonds to four carbons,
number of bridges consisting of a nitrogen atom connected through single bonds to four carbons
number of S=P(S)(O)O bridges,
number of S=P(S)(O)O bridges
number of S=P(O)(O)O bridges,
number of S=P(O)(O)O bridges
number of C1CC1 rings,
number of C1CC1 rings
number of single phosphorus-nitrogen bonds,
number of single phosphorus-nitrogen bonds
number of P-OH groups,
number of P-OH groups
number of P-O- groups except P-OH,
number of P-O- groups except P-OH
number of single carbon-metal bonds,
number of single carbon-metal bonds
number of single oxygen-metal bonds,
number of single oxygen-metal bonds
number of single sulphur-metal bonds,
number of single sulphur-metal bonds
number of carbon atoms in rings,
number of carbon atoms in rings
number of nitrogen atoms in rings,
number of nitrogen atoms in rings
number of sulphur atoms in rings,
number of sulphur atoms in rings
ratio of the number of atoms in aromatic rings over the total number of atoms in the molecule,
ratio of the number of atoms in aromatic rings over the total number of atoms in the molecule
ratio of the number of atoms in non-aromatic rings over the total number of atoms in the molecule,
ratio of the number of atoms in non-aromatic rings over the total number of atoms in the molecule
number of carbons in the longest carbon atoms chain whose bonds are not part of any ring and at least one extremity is not part of a ring,
number of carbons in the longest carbon atoms chain whose bonds are not part of any ring and at least one extremity is not part of a ring
number of bonds in non-isolated rings minus the corresponding number of atoms,
number of bonds in non-isolated rings minus the corresponding number of atoms
number of vinyl groups,
number of vinyl groups
molecular weight,
molecular weight

4.4 Descriptor selection

96 descriptors were chosen in the final model. The descriptors used for Dapnia magna toxicity predictions were largely based the 78 descritpors used in the fathead minnow acute toxicity model. The descriptors poorly represented or absent in the structures of the 800 compounds in the fathead minnow training dataset were eliminated from the list. Examination of the chemical structures and partial modeling experiments were conducted to identify additional descriptors.

4.5 Algorithm and descriptor generation

See attachment (AIEPS 3.0 - Daphnia magna 48hr LC50 PNN Model Validation Study.doc), section 4, for the discussion of the derivation and refinement of the PNN algorithm. As a starting point the multivariate Bayesian density estimator is used in combination with a mapping tool similar to the Maximum Likelihood Estimation method. The best probability density associated with the accumulative distribution of the cases in the training set is determined using Meisels' algorithm. Details can be found in Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego.

4.6 Software name and version for descriptor generation

Accelerys - Accord Chemistry Control 6.0.1 and Accord SDK 6.01
Runtime versions of these are included with the distributed program. The descriptors are automatically generated from the SMILES string during the data minning stage prior to prediction generation.

Accelrys.com

4.7 Chemicals/Descriptors ratio

The number of chemicals in training set to descriptors ratio is 971/96 = 10.12

5.Defining the applicability domain - OECD Principle 3

5.1 Description of the applicability domain of the model

Based on the continuity of the mathematical functions involved in the model’s computation algorithm, predictions are expected to be reliable when the values of the model input values are in the range between the minimum and maximum values of the corresponding descriptors encountered in the model’s training data set, or outside close to them.

5.2 Method used to assess the applicability domain

The substance of interest should have chemical descriptors which fall within the minimum or maximum values of those used in the training set. In addition, the model provides means to compare the substance of interest to those in the training set through Tanimoto indices. In other words, a prediction may be deemed acceptable when the Tanimoto maximum similarity indicator with the compounds in the model’s training set is higher than a professionally determined value. For each prediction, the AIEPS provides the functionality of generating a similarity with the model’s training dataset report, where the 10 most similar compounds are identified and the corresponding measured information reported in table format. Another table allows comparison between the values used as model input with the ranges of the corresponding training set descriptors. So, all necessary elements to judge the reliability of the predictions are made available to the user. Based on this information, is up to the user to decide if the predicted value is reliable or not.

5.3 Software name and version for applicability domain assessment




5.4 Limits of applicability

The model targets only small molecules consisting of less than 200 atoms. It is not recommended to use it for larger structures.

The model can handle both organics and inorganics.

With few exceptions the model cannot account for the differences between structural isomers. The exceptions occur when the combination of the model fragment descriptors is able to recognize them.

Predictions may not be accurate when the target structure involves active fragments not accounted for by the existing model descriptors.

6.Internal validation - OECD Principle 4

6.1 Availability of the training set

Yes

6.2 Available information for the training set

Chemname:Yes
SMILES:Yes
CAS RN:Yes
InChI:No
MOL file:No
Formula:No

6.3 Data for each descriptor variable for the training set

All

6.4 Data for the dependent variable for the training set

All

6.5 Other information about the training set

The training ata set consisting of 971 structures selected from the 1052 compound data set available. Data was mainly secured from the US EPA AQUIRE database (ECOTOX). The associated structures were validated mainly using PubChem structure search engine. Predictions were also based on empiracle data for Daphnia magna tests of durations of 24, 96 and 504 hours which were extrapolated or interpolated to 48 hr LC50's based on generated formulae. The Shapiro-Wilk W Test Statistics were 0.9206, 0.9472, and 0.9440, respectively. Further details can be found in the attachment (AIEPS 3.0 - Daphnia magna 48hr LC50 PNN Model Validation

6.6 Pre-processing of data before modelling

For those Daphnia magna LC50 test endpoints of 24, 96 or 504 hrs, the values (29.6%) were interpolated or extrapolated to 48hr LC50 values using the following fomulae: DM48=1.03631*DM24-0.295 (n = 275) DM48=0.96486*DM96+0.36996 (n=25) DM48=(2*DM24+DM96)/3 (n=4) DM48=0.80633*DM504+0.19261 (n=8) (See also Attached Model Validation study)

6.7 Statistics for goodness-of-fit

Minimum Residuals -3.1300

Maximum Residuals 2.3455

Average Residuals -6.39E-09

Standard Deviation of Residuals 0.6579

Sum of Square Residuals 419.9016

Average Square Residuals 0.4324

Coefficient of Determination Between Measured and Predicted 0.8551

Coefficient of Correlation Between Measured and Predicted 0.9247

Training/Learning Set Size 971

6.8 Robustness - Statistics obtained by leave-one-out cross-validation

6.9 Robustness - Statistics obtained by leave-many-out cross-validation

6.10 Robustness - Statistics obtained by Y-scrambling

6.11 Robustness - Statistics obtained by bootstrap

6.12 Robustness - Statistics obtained by other methods

7.External validation - OECD Principle 4

7.1 Availability of the external validation set

Yes

7.2 Available information for the external validation set

Chemname:Yes
SMILES:Yes
CAS RN:Yes
InChI:No
MOL file:No
Formula:No

7.3 Data for each descriptor variable for the external validation set

All

7.4 Data for the dependent variable for the external validation set

All

7.5 Other information about the external validation set

81 substances, randomly generated through computer algorithm, were identified from the total of 1052 substances available. These were used as the external validation set.

For those Daphnia magna LC50 test endpoints of 24, 96 or 504 hrs, the values (29.6%) were interpolated or extrapolated to 48hr LC50 values using the following fomulae: DM48=1.03631*DM24-0.295 (n = 275) DM48=0.96486*DM96+0.36996 (n=25) DM48=(2*DM24+DM96)/3 (n=4) DM48=0.80633*DM504+0.19261 (n=8) (See also Attached Model Validation study)

7.6 Experimental design of test set

Experimental data was randomly set aside before modeling

7.7 Predictivity - Statistics obtained by external validation

Minimum Residuals -1.4084

Maximum Residuals 1.6745

Average Residuals 0.1498

Standard Deviation of Residuals 0.6754

Sum of Square Residuals 38.3092

Average Square Residuals 0.4730

Coefficient of Determination Between Measured and Predicted 0.7603

Coefficient of Correlation Between Measured and Predicted 0.8720

Shapiro-Wilk W Test Statistic for Residuals 0.9769

Prob<W 0.4465

External Test Set Size 81

7.8 Predictivity - Assessment of the external validation set

The Shapiro-Wilk W Test accepts the null hypothesis that the distribution of the residuals on the external test set of 81 compounds is normal at ?=0.05 significance level.

7.9 Comments on the external validation of the model

8.Providing a mechanistic interpretation - OECD Principle 5

8.1 Mechanistic basis of the model

The mechanistic approach of the present model is supported by the use of molecular weight, and presence of specific atoms, bonds, and molecular fragments and the training of the neural network has assigned weights to each of these descriptors to correct for thier influence on the 48hr LC50 to Daphnia magna.

8.2 A priori or a posteriori mechanistic interpretation

The mechanistic interpretation was determined a posteriori by interpreting and modifying the final set of descriptors which contributed to the best fit.

8.3 Other information about the mechanistic interpretation

9.Miscellaneous information

9.1 Comments

9.2 Bibliography

Kaiser KLE and Niculescu SP (2001). Modeling acute toxicity of chemicals to Daphnia magna: A probabilistic neural network approach. Environmental toxicology and chemistry 20 (2) 420-431.
Niculescu SP, Kaiser KLE and Schultz TW (2000). Modeling the toxicity of chemicals to Tetrahymena pyriformis using molecular fragment descriptors and probabilistic neural networks. Archives of environmental contamination and toxicology 39 (3) 289-329
Niculescu SP, Atkinson A, Hammond G & Lewis M (2004). Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow. SAR and QSAR in Environmental Research 15 (4) 293-309.
Niculescu SP, Lewis MA and Tigner J (2008). Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna. SAR and QSAR in Environmental Research 19 (7-8) 735-750.
Masters T (1993) Practical Neural Network Recipes in C++. Academic Press, San Diego”

9.3 Supporting information

Training data set
AIEPs 3.0 - Daphnia Training Set_971
Validation data set
AIEPS 3.0 -Daphnia Validation_82
Other documents

10.Summary (JRC QSAR Model Database)

10.1 QMRF number

Q52-55-56-520

10.2 Publication date

2016/11/11

10.3 Keywords

Artificial Intelligence Expert Predictive System, AIEPS, daphnia magna, acute toxicity

10.4 Comments

<
# Structure diagram Substance identifier Relation
between the QMRF
and the substance
Found in View
1 CAS RN:96-41-3
Chemical namecyclopentanol 000096-41-3 96-41-3 100
Chemical namecyclopentanol 000096-41-3 96-41-3
Chemical namecyclopentanol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
2 CAS RN:100-42-5
Chemical namebenzene, ethenyl-
Chemical nameEthenylbenzene
Chemical namephenylethene 000100-42-5 100-42-5 116
Chemical namephenylethene 000100-42-5 100-42-5
Chemical namephenylethene
Chemical nameStyrene
CHEMICAL
STRUCTURE_InChIInChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
3 CAS RN:92-87-5
Chemical name1,1'-biphenyl -4,4'-diamine
Chemical nameBenzidine
Chemical namebiphenyl-4,4'-diamine
STRUCTURE_InChIInChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
4 CAS RN:3126-90-7
Chemical nameDi-n-butylisophthlate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
5 CAS RN:58-27-5
Chemical name2-Methyl-1;4-naphthaquinone
Chemical name58-27-5
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
6 CAS RN:84-66-2
Chemical name1,2-benzenedicarboxylic acid, diethyl ester
Chemical name1;2-Benzenedicarboxylic acid; diethyl ester
Chemical nameDiethyl phtalate
Chemical nameDiethyl Phthalate
Chemical nameDIETHYLPHTHALATE
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
7 CAS RN:90-43-7
Chemical name1;1'-Biphenyl-2-ol
Chemical name2-Phenylphenol
Chemical name90-43-7
Chemical namebiphenyl-2-ol
Chemical nameO-PHENYLPHENOL
Chemical namePhenylphenol
CHEMICAL
STRUCTURE_InChIInChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
8 CAS RN:100-41-4
Chemical namebenzene, ethyl-
Chemical nameEthyl benzene
Chemical nameethylbenzene 000100-41-4 100-41-4 115
Chemical nameethylbenzene 000100-41-4 100-41-4
Chemical nameEthylbenzene
Chemical nameEthylbenzene (test 2)
CHEMICAL
STRUCTURE_InChIInChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
9 CAS RN:101-84-8
Chemical namebenzene, 1,1'-oxybis-
Chemical nameDiphenyl ether
Chemical nameDIPHENYL OXIDE
Chemical namePhenyl Ether
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
10 CAS RN:102-71-6
Chemical name102-71-6
Chemical name2,2',2''-nitrilotriethanol
Chemical nameEthanol, 2,2',2''-nitrilotris-
Chemical nameTriethanolamine
STRUCTURE_InChIInChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
11 CAS RN:108-88-3
Chemical namebenzene, methyl-
Chemical namemethylbenzene 000108-88-3 108-88-3 167
Chemical namemethylbenzene 000108-88-3 108-88-3
Chemical nameMethylbenzene
Chemical nameToluene 108-88-3 92.14 ECHA Oncorhynchus kisutc 40 2.73 1.39 0.02 -1.82
Chemical nameToluene
CHEMICAL
STRUCTURE_InChIInChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
12 CAS RN:108-94-1
Chemical namecycloexanone 000108-94-1 108-94-1 169
Chemical namecycloexanone 000108-94-1 108-94-1
Chemical namecycloexanone
Chemical nameCyclohexanone
STRUCTURE_InChIInChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
13 CAS RN:108-93-0
CAS RN:108-95-2
Chemical name61788-44-1
Chemical nameBenzene, 1,1'-[sulfinylbis(methylene)]bis-
Chemical namephenol 000108-95-2 108-95-2 170
Chemical namephenol 000108-95-2 108-95-2
Chemical namePhenol
STRUCTURE_InChIInChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
14 CAS RN:111-42-2
Chemical name2;2'-Iminobis ethanol
Chemical nameDiethanolamine
Chemical nameethanol, 2,2'-iminobis-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
15 CAS RN:111-69-3
Chemical name1,4-Dicyanobutane
Chemical name111-69-3
Chemical nameAdiponitrile
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
16 CAS RN:112-27-6
Chemical name2,2'-[ethane-1,2-diylbis(oxy)]diethanol
Chemical nameEthanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-
Chemical nametriethylene glycol
Chemical nameTriethylene Glycol (test 1)
STRUCTURE_InChIInChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
17 CAS RN:115-86-6
Chemical name115-86-6
Chemical namephosphoric acid
Chemical namePhosphoric acid, Triphenyl ester
Chemical nameTriphenyl phosphate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
18 CAS RN:119-61-9
Chemical name119-61-9
Chemical nameBenzophenone
Chemical namediphenylmethanone
Chemical namemethanone, diphenyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
19 CAS RN:121-69-7
CAS RN:91-66-7
Chemical name"N,N-dimethyl-aniline" 000121-69-7 121-69-7 220
Chemical name"N,N-dimethyl-aniline" 000121-69-7 121-69-7
Chemical namebenzenamine, n,n-dimethyl-
Chemical nameN,N-dimethyl-aniline
Chemical nameN,N-Dimethylaniline
Chemical nameN-Cocoalkyltrimethylenediamine
Chemical nameN;N-DIMETHYLANILINE
STRUCTURE_InChIInChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
20 CAS RN:142-96-1
Chemical nameButyl Ether
Chemical namedibutyl ether 000142-96-1 142-96-1 242
Chemical namedibutyl ether 000142-96-1 142-96-1
Chemical namedibutyl ether
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
21 CAS RN:150-19-6
Chemical name3-Methoxyphenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
22 CAS RN:1126-79-0
Chemical nameButyl phenyl ether
Chemical nameButylphenyl Ether
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
23 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
24 CAS RN:78-27-3
Chemical name1-Ethynyl-1-cyclohexanol
Chemical name1-Ethynyl-cyclohexanol
Chemical nameCyclohexanol, 1-ethynyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
25 CAS RN:84-74-2
Chemical name1,2-benzenedicarboxylic acid, dibutyl ester
Chemical name1;2-Benzenedicarboxylic acid; dibutyl ester
Chemical nameDi-n-butyl phthalate
Chemical nameDi-n-butyl-ortho-phthalate
Chemical nameDibutylphthalate
Chemical namePhthalic acid; dibutyl ester
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
26 CAS RN:91-20-3
Chemical name4-Chlorophenol
Chemical nameNaphtalene
Chemical namenaphthalene 000091-20-3 91-20-3 87
Chemical namenaphthalene 000091-20-3 91-20-3
Chemical nameNaphthalene 91-20-3 128.18 ECHA Oncorhynchus kisutch 40 3.3 0.37 0 -2.54 -2.3
Chemical nameNAPHTHALENE
CHEMICAL
STRUCTURE_InChIInChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
27 CAS RN:106-42-3
Chemical name"1,4-dimethylbenzene" 000106-42-3 106-42-3 129
Chemical name"1,4-dimethylbenzene" 000106-42-3 106-42-3
Chemical name1,4-dimethylbenzene
Chemical name1;4-Dimethylbenzene
Chemical namebenzene, 1,4-dimethyl-
Chemical namep-Xylene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
28 CAS RN:107-15-3
Chemical namebutan-1-amine
Chemical nameEthylene diamine
Chemical nameEthylenediamine
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
29 CAS RN:110-82-7
CAS RN:71-43-2
Chemical namecyclohexane 000110-82-7 110-82-7 191
Chemical namecyclohexane 000110-82-7 110-82-7
Chemical nameCyclohexane
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
30 CAS RN:111-90-0
Chemical name2-(2-Ethoxyethoxy)ethanol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
31 CAS RN:126-73-8
Chemical namePhosphoric acid; tributyl ester
Chemical nameTributyl phosphate
CHEMICAL
STRUCTURE_InChIInChI=1/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
32 CAS RN:137-40-6
CAS RN:79-09-4
Chemical namePropionic acid
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
33 CAS RN:150-76-5
Chemical name4-Methoxyphenol
Chemical nameHYDROQUINONE MONOMETHYL ETHER
Chemical namep-Hydroxyanisole
STRUCTURE_InChIInChI=1/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
34 CAS RN:527-60-6
Chemical name2,4,6-Trimethylphenol
Chemical name2;4;6-Trimethylphenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
35 CAS RN:589-16-2
Chemical name4-Ethylaniline
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
36 CAS RN:1745-81-9
Chemical name2-Allylphenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
37 CAS RN:142-04-1
CAS RN:62-53-3
Chemical nameaniline 000062-53-3 62-53-3 5
Chemical nameaniline 000062-53-3 62-53-3
Chemical nameAniline
Chemical nameAniline .HCl (Free base form)
Chemical nameAniline hydrochloride
Chemical nameAniline.HCl
Chemical nameAnilinea
Chemical nameBenzenamine
CHEMICAL
STRUCTURE_InChIInChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
38 CAS RN:71-43-2
Chemical namebenzene 000071-43-2 71-43-2 16
Chemical namebenzene 000071-43-2 71-43-2
Chemical nameBenzene 71-43-2 78.11 ECHA Pimephales promelas 32 2.13 0.8 0.01 -1.99 -1.24
Chemical nameBenzene
Chemical nameBenzene (test 1)
STRUCTURE_InChIInChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
39 CAS RN:90-02-8
Chemical name2-Hydroxy-benzaldehyde
Chemical name2-Hydroxybenzaldehyde
Chemical name90-02-8
Chemical nameSalicylaldehyde
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
40 CAS RN:95-47-6
Chemical name"1,2-dimethylbenzene" 000095-47-6 95-47-6 90
Chemical name"1,2-dimethylbenzene" 000095-47-6 95-47-6
Chemical name0-XYLENE
Chemical name1,2-dimethylbenzene
Chemical name1;2-Dimethylbenzene
Chemical namebenzene, 1,2-dimethyl-
Chemical nameo-Xylene
Chemical nameo-Xylene (test 1)
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
41 CAS RN:95-63-6
Chemical name"1,2,4-trimethylbenzene" 000095-63-6 95-63-6 93
Chemical name"1,2,4-trimethylbenzene" 000095-63-6 95-63-6
Chemical name1,2,4-trimethylbenzene
Chemical name1,3,4-Trimethylbenzene
Chemical name1;2;4-Trimethylbenzene
Chemical namebenzene, 1,2,4-trimethyl-
CHEMICAL
STRUCTURE_InChIInChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
42 CAS RN:98-82-8
Chemical name(1-methylethyl)benzene
Chemical namebenzene, (1-methylethyl)-
Chemical nameCumene
Chemical nameisopropylbenzene 000098-82-8 98-82-8 104
Chemical nameisopropylbenzene 000098-82-8 98-82-8
Chemical nameIsopropylbenzene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
43 CAS RN:100-52-7
Chemical namebenzaldehyde 000100-52-7 100-52-7 120
Chemical namebenzaldehyde 000100-52-7 100-52-7
Chemical nameBenzaldehyde
CHEMICAL
STRUCTURE_InChIInChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
44 CAS RN:100-61-8
Chemical nameBenzenamine; N-methyl-
Chemical nameN-Methylaniline
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
45 CAS RN:104-40-5
CAS RN:25154-52-3
Chemical name4-Nonylphenol
Chemical nameNonylphenol
Chemical namep-Nonyl phenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
46 CAS RN:105-67-9
Chemical name"2,4-dimethylphenol" 000105-67-9 105-67-9 127
Chemical name"2,4-dimethylphenol" 000105-67-9 105-67-9
Chemical name105-67-9
Chemical name2,4-dimethylphenol
Chemical name2;4-Dimethylphenol
Chemical namephenol, 2,4-dimethyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
47 CAS RN:108-89-4
Chemical name4-methylpyridine
Chemical name4-Picoline
Chemical namepyridine, 4-methyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
48 CAS RN:1336-36-3
CAS RN:92-52-4
Chemical name1,1'-Biphenyl
Chemical name1,1'-biphenyl (PCB 0)
Chemical name92-52-4
Chemical namebiphenyl 000092-52-4 92-52-4 89
Chemical namebiphenyl 000092-52-4 92-52-4
Chemical nameBiphenyl 92-52-4 154.21 ECHA Oncorhynchus mykiss 87 4.01 0.23 0 -2.83 -2.95
Chemical namebiphenyl
Chemical nameDiphenyl
CHEMICAL
STRUCTURE_InChIInChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
49 CAS RN:50-32-8
Chemical namebenzo a pyrene
Chemical nameBENZO(A)PYRENE
Chemical nameBenzo[a]pyrene
Chemical namebenzo[pqr]tetraphene
STRUCTURE_InChIInChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
50 CAS RN:767-00-0
Chemical name4-Cyanophenol
Chemical namep-Hydroxybenzonitrile
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
51 CAS RN:123-31-9
Chemical name1,4-Benzenediol
Chemical name1,4-Dihydroquinone
Chemical name123-31-9
Chemical name1;4-Benzenediol
Chemical nameHydroquinone
STRUCTURE_InChIInChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
52 CAS RN:85-01-8
Chemical name85-01-8
Chemical namephenanthrene 000085-01-8 85-01-8 81
Chemical namephenanthrene 000085-01-8 85-01-8
Chemical namePhenanthrene 85-01-8 178.24 ECOTOX Oncorhynchus mykiss 60 4.46 0.02 0 -3.97
Chemical namePhenanthrene
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
53 CAS RN:582-25-2
CAS RN:65-85-0
Chemical nameBenzoic Acid
Chemical namePotassium benzoate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
54 CAS RN:98-95-3
Chemical nameNitrobenzene
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
55 CAS RN:107-21-1
Chemical name"1,2-ethanediol" 000107-21-1 107-21-1 147
Chemical name"1,2-ethanediol" 000107-21-1 107-21-1
Chemical name1,2-ethanediol
Chemical nameEthelene Glycol
Chemical nameETHYLENE GLYCOL
Chemical nameEthylene-glycol
STRUCTURE_InChIInChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
56 CAS RN:206-44-0
Chemical name206-44-0
Chemical nameFluoranthene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
57 CAS RN:287-92-3
Chemical name287-92-3
Chemical namecyclopentane 000287-92-3 287-92-3 254
Chemical namecyclopentane 000287-92-3 287-92-3
Chemical namecyclopentane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
58 CAS RN:69-72-7
Chemical namebenzoic acid, 2-hydroxy-
Chemical nameSALICYLIC ACID
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
59 CAS RN:88-99-3
Chemical name1,2-benzenedicarboxylic acid
Chemical nameO-PHTHALIC ACID
Chemical namePhthalic acid
Chemical namePhthalic acid (monopotassium salt)
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
60 CAS RN:108-87-2
Chemical namecyclohexane, methyl-
Chemical namemethylcyclohexane 000108-87-2 108-87-2 166
Chemical namemethylcyclohexane 000108-87-2 108-87-2
Chemical namemethylcyclohexane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
61 CAS RN:108-91-8
CAS RN:630-20-6
Chemical name108-91-8
Chemical namecyclohexanamine
Chemical namecyclohexyl amine
Chemical nameCyclohexylamine
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
62 CAS RN:109-66-0
Chemical name109-66-0
Chemical namen-pentane 000109-66-0 109-66-0 173
Chemical namen-pentane 000109-66-0 109-66-0
Chemical namen-pentane
Chemical namepentane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
63 CAS RN:110-83-8
Chemical nameCYCLOHEXENE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
64 CAS RN:111-65-9
Chemical namen-octane 000111-65-9 111-65-9 203
Chemical namen-octane 000111-65-9 111-65-9
Chemical namen-octane
Chemical nameoctane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
65 CAS RN:124-18-5
Chemical name124-18-5
Chemical namedecane
Chemical namen-decane 000124-18-5 124-18-5 228
Chemical namen-decane 000124-18-5 124-18-5
Chemical namen-decane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
66 CAS RN:2207-01-4
Chemical namecis-1,2-Dimethylcyclohexane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
67 CAS RN:10281-53-5
Chemical name[1S-(1 alpha, 2 alpha, 5 alpha)]-2,6,6-Trimethylbicyclo[3.1.1]heptane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
68 CAS RN:100-47-0
Chemical namebenzonitrile 000100-47-0 100-47-0 118
Chemical namebenzonitrile 000100-47-0 100-47-0
Chemical nameBenzonitrile
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
69 CAS RN:5395-75-5
Chemical name3,6-Dithiaoctane
Chemical name3;6-Dithiaoctane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
70 CAS RN:91-57-6
Chemical name2-methylnaphthalene 000091-57-6 91-57-6 88
Chemical name2-methylnaphthalene 000091-57-6 91-57-6
Chemical name2-Methylnaphthalene
Chemical name2-Metylnaphtalene
STRUCTURE_InChIInChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
71 CAS RN:86-73-7
Chemical name9H-Fluorene
Chemical namefluorene 000086-73-7 86-73-7 83
Chemical namefluorene 000086-73-7 86-73-7
Chemical nameFLUORENE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
72 CAS RN:131-11-3
Chemical name1,2-benzenedicarboxylic acid, dimethyl ester
Chemical nameDimethyl phtalate
Chemical nameDimethyl phthalate
Chemical nameDimethyl phthalate (DMP)
Chemical nameDimethylphthalate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
73 CAS RN:117-81-7
Chemical namebis(2-ethylhexyl) phthalate
Chemical nameBis(2-ethylhexyl)phtalate
Chemical namebis-(2-Ethylhexyl)phthalate
Chemical nameDi(2-ethylhexyl)phthalate
Chemical nameDi-(2-ethylhexyl)phthalate
Chemical nameDi-2-ethylhexyl phthalate
CHEMICAL
STRUCTURE_InChIInChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
74 CAS RN:85-68-7
Chemical name1,2-benzenedicarboxylic acid, butyl phenylmethyl ester
Chemical nameBenzyl butyl phtalate
Chemical namebenzyl butyl phthalate
Chemical nameButyl benzyl phthalate
Chemical nameButylbenzyl phthalate
Chemical nameButylbenzylphthalate
Chemical namen-Butyl benzyl phthalate
STRUCTURE_InChIInChI=1/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
75 CAS RN:554-84-7
Chemical name3-Nitrophenol
Chemical namem-Nitrophenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
76 CAS RN:2212-67-1
Chemical nameHexahydro-1H-azepine-1-carbothioic acid, S-Ethyl ester
Chemical nameMolinate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
77 CAS RN:92-83-1
Chemical nameXanthene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
78 CAS RN:108-38-3
Chemical name"1,3-dimethylbenzene" 000108-38-3 108-38-3 160
Chemical name"1,3-dimethylbenzene" 000108-38-3 108-38-3
Chemical name1,3-dimethylbenzene
Chemical name1;3-Dimethylbenzene
Chemical namebenzene, 1,3-dimethyl-
Chemical namem-Xylene
STRUCTURE_InChIInChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
79 CAS RN:100-01-6
Chemical namep-Nitroaniline
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
80 CAS RN:99-09-2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
81 CAS RN:141-32-2
Chemical nameN-Butyl acrylate
Chemical namen-Butylacrylate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
82 CAS RN:140-88-5
Chemical nameEthyl Acrylate
Chemical nameEthylacrylate
CHEMICAL
STRUCTURE_InChIInChI=1/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
83 CAS RN:135-19-3
Chemical name2-Naphthol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
84 CAS RN:108-46-3
Chemical name3-Hydroxyphenol
Chemical nameResorcinol
STRUCTURE_InChIInChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
85 CAS RN:92-69-3
Chemical name4-HYDROXYBIPHENYL
Chemical name4-phenylphenol
Chemical name92-69-3
Chemical namebiphenyl-4-ol
Chemical namep-Phenylphenol
Chemical name[1,1'-Biphenyl]-2-ol
Chemical name[1,1'-Biphenyl]-4-ol
STRUCTURE_InChIInChI=1/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
86 CAS RN:95-68-1
Chemical name2;4-Dimethylaniline
Chemical nameBenzeneamine; 2;4-dimethyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
87 CAS RN:576-26-1
Chemical name"2,6-dimethylphenol" 000576-26-1 576-26-1 316
Chemical name"2,6-dimethylphenol" 000576-26-1 576-26-1
Chemical name2,6-dimethylphenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
88 CAS RN:95-87-4
Chemical name"2,5-dimethylphenol" 000095-87-4 95-87-4 96
Chemical name"2,5-dimethylphenol" 000095-87-4 95-87-4
Chemical name2,5-dimethylphenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
89 CAS RN:109-52-4
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
90 CAS RN:632-22-4
Chemical name1;1;3;3-Tetramethylurea
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
91 CAS RN:625-53-6
Chemical name1-Ethylthiourea
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
92 CAS RN:1610-18-0
Chemical name2;4-bis(Isopropylamino)-6-methoxy-S-triazine
Chemical namePrometon
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
93 CAS RN:98-16-8
Chemical name3-AMINO-AAA-TRIFLUOROTOLUENE
Chemical name3-aminobenzotrifluoride
Chemical name3-Trifluoromethylaniline
Chemical name3-Trifluoromethylbenzenamine
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
94 CAS RN:99-99-0
Chemical name1-Methyl-4-nitrobenzene
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
95 CAS RN:99-08-1
Chemical name1-Methyl-3-nitrobenzene
Chemical namem-Nitrotoluene
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
96 CAS RN:51-03-6
Chemical name5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole
Chemical namePiperonyl butaoxide
Chemical namePiperonyl Butoxide
Chemical namePiperonylbutoxide
CHEMICAL
STRUCTURE_InChIInChI=1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
97 CAS RN:2312-35-8
Chemical namePropargite
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
98 CAS RN:68-35-9
Chemical nameSulfadiazine
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
99 CAS RN:56-53-1
Chemical name4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
Chemical nameDiethylstilbesterol
Chemical nameDIETHYLSTILBESTROL
CHEMICAL
STRUCTURE_InChIInChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
100 CAS RN:594-27-4
Chemical nameTETRAMETHYLTIN
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
101 CAS RN:76-87-9
Chemical name76-87-9
Chemical nametriphenylstannanol
Chemical nameTRIPHENYLTIN HYDROXIDE
STRUCTURE_InChIInChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/f3C6H5.HO.Sn/h;;;1h;/q;;;-1;m/rC18H16OSn/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
102 Chemical name(acetyloxy)(triphenyl)stannane
STRUCTURE_InChIInChI=1/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1/f3C6H5.C2H3O2.Sn/q;;;-1;m/rC20H18O2Sn/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
103 CAS RN:96-54-8
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
104 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
105 CAS RN:105-37-3
Chemical nameethyl propionate 000105-37-3 105-37-3 123
Chemical nameethyl propionate 000105-37-3 105-37-3
Chemical nameEthyl propionate
Chemical namePropanoic acid; ethyl ester
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
106 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
107 CAS RN:117-84-0
Chemical name1;2-Benzenedicarboxylic acid; dioctyl ester
Chemical namebis(n-octyl) Phthalate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
108 CAS RN:84-61-7
Chemical name1;2-Benzenedicarboxylic acid; dicyclohexyl ester
Chemical nameDicyclohexyl phtalate
Chemical nameDICYCLOHEXYL PHTHALATE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
109 CAS RN:919-86-8
Chemical nameDemeton-S-methyl
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
110 CAS RN:680-31-9
Chemical nameN,N,N',N',N'',N''-hexamethylphosphoric triamide
STRUCTURE_InChIInChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
111 CAS RN:78-40-0
Chemical nametriethyl phosphate 000078-40-0 78-40-0 61
Chemical nametriethyl phosphate 000078-40-0 78-40-0
Chemical nametriethyl phosphate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
112 CAS RN:6923-22-4
Chemical nameMonocrotophos
Chemical namemonocrotophos [anhydrous; ]
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
113 CAS RN:141-66-2
Chemical nameDicrotophos
Chemical nameDicrotophos(cis)
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
114 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
115 CAS RN:1241-94-7
Chemical name2-Ethylhexyldiphenyl Phosphate
Chemical namePhosphoric acid; 2-ethylhexyl diphenyl ester
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
116 CAS RN:62-73-7
Chemical name2,2-dichloroethenyl dimethyl phosphate
Chemical nameDichlorvos
CHEMICAL
STRUCTURE_InChIInChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
117 CAS RN:52-68-6
Chemical namedimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate
Chemical nameTRICHLORFON
CHEMICAL
STRUCTURE_InChIInChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
118 CAS RN:14938-35-3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
119 CAS RN:100-02-7
Chemical name4-Nitrophenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
120 CAS RN:90-05-1
Chemical name2-Methoxyphenol
Chemical name4-Methylcatechol
Chemical namephenol, 2-methoxy-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
121 CAS RN:95-84-1
Chemical namePhenol; 2-amino-4-methyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
122 CAS RN:95-92-1
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
123 Chemical nameGlyceryl trinitrate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
124 CAS RN:90-30-2
Chemical nameN-PHENYL-1-NAPHTHALENOL
Chemical nameN-PHENYL-1-NAPHTHYLAMINE
Chemical namePhenyl-alpha-naphthylamimne
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
125 CAS RN:90-12-0
Chemical name1-methylnaphthalene 000090-12-0 90-12-0 86
Chemical name1-methylnaphthalene 000090-12-0 90-12-0
Chemical name1-methylnaphthalene
Chemical namenaphthalene, 1-methyl-
STRUCTURE_InChIInChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
126 Chemical name1;3-DIMETHYLNAPHTHALENE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
127 CAS RN:101-81-5
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
128 CAS RN:80-62-6
Chemical name2-propenoic acid, 2-methyl-, methyl ester
Chemical nameMethyl Methacrylate
STRUCTURE_InChIInChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
129 CAS RN:108-67-8
Chemical name"1,3,5-trimethylbenzene" 000108-67-8 108-67-8 162
Chemical name"1,3,5-trimethylbenzene" 000108-67-8 108-67-8
Chemical name1,3,5-trimethylbenzene
Chemical namebenzene, 1,3,5-trimethyl-
Chemical nameMesitylene
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
130 CAS RN:121-91-5
Chemical nameISOPHTHALIC ACID
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
131 CAS RN:103-33-3
CAS RN:122-66-7
Chemical name1,2-Diphenylhydrazine
Chemical name1;2-Diphenylhydrazine
Chemical nameAzobenzene
Chemical nameHydrazine, 1,2-diphenyl-
Chemical nameHYDRAZOBENZENE
STRUCTURE_InChIInChI=1/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
132 CAS RN:1071-83-6
Chemical nameGlyphosphate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
133 CAS RN:40596-69-8
Chemical nameMethoprene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
134 CAS RN:55290-64-7
Chemical nameDimethepin
Chemical nameDimethipin
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
135 CAS RN:56-35-9
Chemical name56-35-9
Chemical nameHexabutyldistannoxane
STRUCTURE_InChIInChI=1/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;/rC24H54OSn2/c1-7-13-19-26(20-14-8-2,21-15-9-3)25-27(22-16-10-4,23-17-11-5)24-18-12-6/h7-24H2,1-6H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
136 CAS RN:124-40-3
Chemical namedimethyl-amine 000124-40-3 124-40-3 229
Chemical namedimethyl-amine 000124-40-3 124-40-3
Chemical namedimethyl-amine
Chemical nameDIMETHYLAMINE; 25% IN H20
Chemical namemethanamine, n-methyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
137 CAS RN:108-18-9
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
138 CAS RN:111-92-2
Chemical nameDI-N-BUTYLAMINE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
139 CAS RN:99-87-6
Chemical name"1,4-methylisopropylbenzene" 000099-87-6 99-87-6 113
Chemical name"1,4-methylisopropylbenzene" 000099-87-6 99-87-6
Chemical name1,4-methylisopropylbenzene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
140 CAS RN:98-17-9
Chemical name3-(Trifluoromethyl)phenol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
141 CAS RN:119-33-5
Chemical name2-Nitro-p-cresol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
142 CAS RN:91-64-5
Chemical name2H-chromen-2-one
Chemical nameCoumarin
STRUCTURE_InChIInChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
143 CAS RN:107-92-6
Chemical namebutanoic acid
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
144 CAS RN:80-56-8
Chemical namea- Pinene 000080-56-8 80-56-8 79
Chemical namea- Pinene 000080-56-8 80-56-8
Chemical namea- Pinene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
145 CAS RN:83-79-4
Chemical name83-79-4
Chemical nameRotenone
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
146 CAS RN:99-96-7
Chemical name4-Hydroxybenzoic Acid
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
147 CAS RN:93-89-0
Chemical nameEthyl benzoate
Chemical nameEthylbenzoate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
148 CAS RN:150-13-0
Chemical name4-Aminobenzoic acid
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
149 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
150 CAS RN:99-35-4
Chemical name1;3;5-Trinitrobenzene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
151 CAS RN:95-93-2
Chemical name1,2,4,5-Tetramethylbenzene
Chemical name1;2;4;5-Tetramethylbenzene
Chemical namebenzene, 1,2,4,5-tetramethyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
152 CAS RN:103-65-1
Chemical namebenzene, propyl-
Chemical namePropyl benzene
Chemical namepropylbenzene 000103-65-1 103-65-1 122
Chemical namepropylbenzene 000103-65-1 103-65-1
Chemical namepropylbenzene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
153 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
154 CAS RN:99-65-0
Chemical name1;3-Dinitrobenzene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
155 CAS RN:104-51-8
Chemical namen-Buthylbenzene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
156 CAS RN:123-08-0
Chemical name4-HYDROXYBENZALDEHYDE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
157 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
158 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
159 CAS RN:103-33-3
Chemical name(E)-diphenyldiazene
Chemical nameAzobenzene
STRUCTURE_InChIInChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
160 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
161 CAS RN:104-94-9
CAS RN:20265-97-8
Chemical name4-Methoxybenzenamine
Chemical namep-Anisidine .HCl (Free Base Form)
Chemical namep-Anisidine HCl
Chemical namep-ANISIDINE.HCL
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
162 CAS RN:134-29-2
CAS RN:90-04-0
Chemical nameo-Anisidine .HCl (Free Base Form)
Chemical nameo-Anisidine HCl
Chemical nameo-Anisidine hydrochloride
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
163 CAS RN:536-90-3
Chemical namem-Anisidine
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
164 CAS RN:578-54-1
Chemical nameo-Ethylaniline
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
165 CAS RN:103-69-5
Chemical nameBenzenamine; N-ethyl
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
166 CAS RN:79-10-7
Chemical name2-propenoic acid
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
167 CAS RN:76-03-9
Chemical name76-03-9
Chemical nameTRICHLOROACETIC ACID
STRUCTURE_InChIInChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
168 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
169 CAS RN:23184-66-9
Chemical nameButachlor
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
170 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
171 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
172 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
173 CAS RN:581-42-0
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
174 CAS RN:623-37-0
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
175 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
176 CAS RN:60-00-4
CHEMICAL
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
177 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
178 CAS RN:354-33-6
Chemical name"1,1,1,2,2-pentafluoroethane" 000354-33-6 354-33-6 265
Chemical name"1,1,1,2,2-pentafluoroethane" 000354-33-6 354-33-6
Chemical name1,1,1,2,2-pentafluoroethane
Chemical name1;1;2;2;2-Pentafluoroethane
Chemical namepentafluoroethane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
179 CAS RN:302-01-2
Chemical name302-01-2
Chemical namehydrazine 000302-01-2 302-01-2 261
Chemical namehydrazine 000302-01-2 302-01-2
Chemical namehydrazine
STRUCTURE_InChIInChI=1/H4N2/c1-2/h1-2H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
180 CAS RN:3296-50-2
CAS RN:4551-51-3
Chemical name"cis-bicyclo(4,3,0)-nonane" 004551-51-3 4551-51-3 428
Chemical name"cis-bicyclo(4,3,0)-nonane" 004551-51-3 4551-51-3
Chemical name"trans-bicyclo(4,3,0)-nonane" 003296-50-2 3296-50-2 419
Chemical name"trans-bicyclo(4,3,0)-nonane" 003296-50-2 3296-50-2
Chemical namecis-bicyclo(4,3,0)-nonane
Chemical nametrans-bicyclo(4,3,0)-nonane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
181 CAS RN:493-01-6
CAS RN:493-02-7
CAS RN:91-17-8
Chemical name"cis-bicyclo(4,4,0)-decane" 000493-01-6 493-01-6 279
Chemical name"cis-bicyclo(4,4,0)-decane" 000493-01-6 493-01-6
Chemical name"trans-bicyclo(4,4,0)-decane" 000493-02-7 493-02-7 280
Chemical name"trans-bicyclo(4,4,0)-decane" 000493-02-7 493-02-7
Chemical name91-17-8
Chemical namecis-bicyclo(4,4,0)-decane
Chemical nameDECAHYDRONAPHTHALENE
Chemical nametrans-bicyclo(4,4,0)-decane
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
182 CAS RN:120-92-3
Chemical namecyclopentanone 000120-92-3 120-92-3 218
Chemical namecyclopentanone 000120-92-3 120-92-3
Chemical namecyclopentanone
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
183 CAS RN:139-13-9
Chemical nameGlycine, N,N-bis(carboxymethyl)-
Chemical nameNITRILOTRIACETIC ACID
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
184 CAS RN:6317-18-6
Chemical nameMethylene bis(thiocyanate)
Chemical nameMethylenebis-(thiocyanate)
Chemical namethiocyanic acid, methylene ester
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
185 CAS RN:120-93-4
Chemical nameethyleneurea
Chemical nameimidazolidin-2-one
STRUCTURE_InChIInChI=1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
186 CAS RN:86-74-8
Chemical nameCarbazole
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
187 CAS RN:86-74-8
Chemical namecarbazole
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
188 CAS RN:86-74-8
Chemical nameCarbazole
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
189 CAS RN:583-60-8
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
190 CAS RN:10043-35-3
Chemical name10043-35-3
Chemical nameBoric acid
Chemical nameOrthoboric acid
STRUCTURE_InChIInChI=1/BH3O3/c2-1(3)4/h2-4H
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
191 CAS RN:7782-50-5
Chemical name7782-50-5
Chemical nameChlorinated Water
Chemical nameCHLORINE
STRUCTURE_InChIInChI=1/Cl2/c1-2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
192 CAS RN:131-17-9
Chemical nameDiallyl Phthalate
Chemical namePhthalic acid diallylester
STRUCTURE_InChIInChI=1/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
193 CAS RN:103-23-1
Chemical name2-Di-(ethylhexyl)adipate
Chemical nameBIS(2-ETHYLHEXYL) ADIPATE
Chemical nameDI(2-ETHYLHEXYL)ADIPATE
Chemical nameDi-(2-ethylhexyl)adipate
STRUCTURE_InChIInChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
194 Chemical nameoxoselane oxide
STRUCTURE_InChIInChI=1/O2Se/c1-3-2
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
195 CAS RN:77-73-6
Chemical nameBICYCLOPENTADIENE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
196 CAS RN:103-74-2
Chemical name2-Pyridineethanol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
197 CAS RN:260-94-6
Chemical nameAcridine
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
198 CAS RN:7440-50-8
Chemical nameCOPPER
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
199 CAS RN:7440-66-6
Chemical nameZINC
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
200 CAS RN:7439-92-1
Chemical nameLEAD
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
201 CAS RN:7440-47-3
Chemical nameCHROMIUM COMPOUNDS
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
202 CAS RN:1461-25-2
Chemical nameTetrabutyltin
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
203 CAS RN:1333-82-0
Chemical nameChromic acid
Chemical nameCHROMIUM TRIOXIDE, SINTERED
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
204 CAS RN:767-15-7
Chemical name"2-amino-4,6-dimethyl pyrimidine"
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
205 CAS RN:767-15-7
Chemical name"2-amino-4,6-dimethyl pyrimidine"
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
206 Chemical name"2-amino-4,6-dimethyl pyrimidine"
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
207 CAS RN:107-07-3
Chemical name2-chloroethanol 000107-07-3 107-07-3 144
Chemical name2-chloroethanol 000107-07-3 107-07-3
Chemical name2-Chloroethanol
Chemical nameETHYLENE CHLOROHYDRIN
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
208 CAS RN:115-20-8
Chemical name2,2,2-Trichloroethanol
Chemical name2;2;2-Trichloroethanol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
209 CAS RN:75-08-1
Chemical nameethanethiol 000075-08-1 75-08-1 34
Chemical nameethanethiol 000075-08-1 75-08-1
Chemical nameethanethiol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
210 CAS RN:79-92-5
Chemical namecamphene 000079-92-5 79-92-5 78
Chemical namecamphene 000079-92-5 79-92-5
Chemical namecamphene
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
211 CAS RN:107-03-9
Chemical namepropanethiol 000107-03-9 107-03-9 141
Chemical namepropanethiol 000107-03-9 107-03-9
Chemical namepropanethiol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
212 CAS RN:994-05-8
Chemical nametert-amyl methyl ether 000994-05-8 994-05-8 393
Chemical nametert-amyl methyl ether 000994-05-8 994-05-8
Chemical nametert-amyl methyl ether
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
213 CAS RN:61-82-5
Chemical nameAmitrol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
214 CAS RN:61-82-5
Chemical nameAmitrol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
215 CAS RN:61-82-5
Chemical nameAmitrol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
216 CAS RN:151-56-4
Chemical nameaziridine 000151-56-4 151-56-4 243
Chemical nameaziridine 000151-56-4 151-56-4
Chemical nameaziridine
Chemical nameETHYLENIMINE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
217 CAS RN:298-07-7
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
218 CAS RN:77-58-7
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
219 CAS RN:98-67-9
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
220 CAS RN:3090-36-6
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
221 CAS RN:112-52-7
Chemical nameLauryl chloride
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
222 CAS RN:540-72-7
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
223 CAS RN:82-49-5
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
224 CAS RN:111-76-2
Chemical name2-Butoxyethanol
Chemical nameEthylene glycol mono butyl ether
Chemical nameEthylene Glycol Monobutyl Ether
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
225 Chemical nameIsopropyl acetate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
226 CAS RN:75-07-0
Chemical nameAcetaldehyde
Chemical nameEthanal
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
227 CAS RN:50-00-0
Chemical nameFormaldehyde
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
228 CAS RN:109-57-9
Chemical name2-Propenylthiourea
Chemical nameThiourea; 2-propenyl-
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
229 Chemical nameDIQUAT (1;1'-ETHYLENE-2;2'-BIPYRIDYLIUM DIBROMIDE)
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
230 CAS RN:95-48-7
Chemical name0-CRESOL
Chemical nameo-Cresol
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
231 Chemical name506-77-4
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
232 Chemical name10034-96-5
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
233 Chemical name7447-40-7
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
234 CAS RN:7487-94-7
Chemical name7487-94-7
Chemical nameMercuric chloride
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
235 Chemical name7647-14-5
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
236 Chemical name7681-49-4
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
237 Chemical name7705-08-0
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
238 Chemical name7772-99-8
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
239 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
240 Chemical nameSulfur
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
241 CAS RN:78-11-5
Chemical namePentaerthritol tetranitrate
Chemical namePentaerythritol Tetranitrate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
242 Chemical nameFurfural
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
243 Chemical nameFurfural
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
244 Chemical nameNITROFURAZONE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
245 Chemical nameNITROFURAZONE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
246 CAS RN:98-01-1
Chemical nameFurfural
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
247 CAS RN:59-87-0
Chemical nameNITROFURAZONE
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
248 CAS RN:10605-21-7
Chemical nameMethyl-1H-benzimidazole-2-carbamate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
249 Chemical nameMethyl-1H-benzimidazole-2-carbamate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
250 CAS RN:75-04-7
Chemical nameEthyl amine
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
251 Chemical nameIodine
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
252 Chemical nameCadmium chloride
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
253 CAS RN:87674-68-8
Chemical nameDimethenamid
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
254 CAS RN:540-88-5
Chemical nametert-Butylacetate
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
255 Chemical name2-Picoline
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
256 CAS RN:91-22-5
Chemical nameQuinoline
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
257 CAS RN:87674-68-8
Chemical nameDimethenamid
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258 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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269 CAS RN:11067-81-5
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782 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
783 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
784 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
785 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
786 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
787 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
788 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
789 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
790 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
791 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
792 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
793 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
794 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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796 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
797 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
798 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
799 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
800 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
801 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
802 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
803 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
804 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
805 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
806 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
807 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
808 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
809 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
810 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
811 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
812 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
813 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
814 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
815 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
816 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
817 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
818 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
819 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
820 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
821 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
822 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
823 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
824 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
825 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
826 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
827 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
828 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
829 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
830 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
831 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
832 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
833 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
834 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
835 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
836 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
837 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
838 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
839 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
840 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
841 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
842 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
843 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
844 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
845 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
846 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
847 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
848 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
849 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
850 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
851 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
852 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
853 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
854 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
855 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
856 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
857 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
858 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
859 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
860 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
861 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
862 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
863 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
864 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
865 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
866 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
867 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
868 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
869 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
870 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
871 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
872 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
873 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
874 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
875 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
876 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
877 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
878 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
879 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
880 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
881 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
882 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
883 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
884 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
885 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
886 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
887 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
888 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
889 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
890 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
891 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
892 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
893 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
894 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
895 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
896 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
897 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
898 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
899 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
900 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
901 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
902 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
903 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
904 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
905 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
906 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
907 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
908 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
909 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
910 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
911 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
912 CAS RN:5168-89-8
Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
913 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
914 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
915 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
916 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
917 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
918 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
919 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
920 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
921 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
922 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
923 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
924 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
925 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
926 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
927 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
928 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
929 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
930 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
931 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
932 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
933 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
934 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
935 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
936 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
937 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
938 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
939 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
940 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
941 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
942 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
943 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
944 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
945 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
946 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
947 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
948 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
949 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
950 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
951 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
952 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
953 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
954 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
955 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
956 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
957 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
958 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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1170 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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1173 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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1177 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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1200 Training data set AIEPs 3.0 - Daphnia Training Set_971 qmrf520_AIEPs 3.0 - Daphnia Training Set_971.sdf View substance
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