Sodium 3-methylsulphanilate

Eye irritation

Administrative data

Endpoint:

eye irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for MMAS read across evaluation for 63450-43-1

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Sodium 3-methylsulphanilate

EC Number:

264-172-0

EC Name:

Sodium 3-methylsulphanilate

Cas Number:

63450-43-1

Molecular formula:

C7H9NO3S.Na

IUPAC Name:

sodium 3-methylsulphanilate

Details on test material:

- Name of test material: sodium 3-methylsulphanilate
- Substance type:organic
- Physical state:solid
-SMILES:c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1

Test animals / tissue source

Species:

rabbit

Strain:

not specified

Test system

Vehicle:

not specified

Controls:

not specified

Number of animals or in vitro replicates:

6 animals

Results and discussion

In vivo

Results

Irritation parameter:

other: MMAS(modified maximum average score (MMAS))

Basis:

mean

Score:

39.5

Reversibility:

not specified

Remarks on result:

other: irritating to eyes of rabbit

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((((((((((((("a" or "b" or "c" or "d" ) and ("e" and ( not "f") ) ) and ("g" and ( not "h") ) ) and ("i" and ( not "j") ) ) and ("k" and ( not "l") ) ) and "m" ) and "n" ) and "o" ) and "p" ) and "q" ) and ("r" and ( not "s") ) ) and ("t" and ( not "u") ) ) and ("v" and "w" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Hydrotrope surfactants by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as MA: Nitrenium Ion Formation AND Mechanistic Domain: SN1 AND Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acyl halides OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Compounds with halogen atom in an alpha or beta-position to a hetero atom OR Epoxides, Aziridines OR Haloalkanes with electron-withdrawing group at beta-position OR MA: Carbenium ion formation OR MA: Direct acylation involving a leaving group OR MA: E2 elimination reaction with epoxide formation OR MA: Internal SN2 reaction with aziridinium and/or cyclic sulfonic ion formation OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Radical mechanism by ROS formation OR MA: Ring opening SN2 reaction OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechannistic Domain: Elimination (E2) OR Monohaloalkanes as Small Alkylating Agents OR Nitro compounds OR Polyhaloalkanes OR Thiols OR Vicinal haloalcohols by DNA binding by OASIS

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as alpha-haloalkanes OR Dithiocarbamates OR MA: Ester aminolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Nucleophilic substitution at sp3 Carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acetates OR Alkyl halides OR MA: Direct Acylation Involving a Leaving group OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 by Protein binding by OECD

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Halogenated hydrocarbons (SN2) OR Non-reactive (GSH) by Protein Binding Potency

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as No alerts for carcinogenic activity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Halogenated benzene (Nongenotox) OR Hydrazine (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as No alerts for in vivo mutagenicity by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is >= -7

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.977

Applicant's summary and conclusion

Interpretation of results:

irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The modified maximum average score (MMAS) from QSAR eye irritation score of sodium 3-methylsulphanilate is estimated as 39.4. This score indicates that sodium 3-methylsulphanilate is irritating to the eyes of rabbit.(as the criteria MMAS >25-59 is irritating).

Executive summary:

The modified maximum average score (MMAS) from QSAR eye irritation score of sodium 3-methylsulphanilate is estimated as 39.4. This score indicates that sodium 3-methylsulphanilate is irritating to the eyes of rabbit.(as the criteria MMAS >25-59 is irritating).