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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Remarks:
Type of genotoxicity: other: "Gene Mutation"
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 "Gene Mutation" read across evaluation for 98-42-0
Author:
Sustainability Support Services (Europe) AB
Year:
2013
Bibliographic source:
QSAR Toolbox Version 2.3

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other:
Principles of method if other than guideline:
Data is predicted by QSAR toolbox version 2.3
GLP compliance:
no
Type of assay:
bacterial reverse mutation assay

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(OC)c(N)cc(S(=O)(=O)O)cc1

Method

Species / strain
Species / strain:
S. typhimurium TA 100
Additional strain characteristics:
not specified
Metabolic activation:
with

Results and discussion

Test results
Species / strain:
S. typhimurium TA 100
Metabolic activation:
with
Genotoxicity:
negative
Cytotoxicity:
not specified
Vehicle controls valid:
not specified
Negative controls valid:
not specified
Positive controls valid:
not specified
Remarks on result:
other: all strains/cell types tested
Remarks:
Migrated from field 'Test system'.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((((((((((((((((("a" or "b" ) and ("c" and ( not "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 ( not "o") ) ) and ("p" and ( not "q") ) ) and ("r" and ( not "s") ) ) and "t" ) and ("u" and ( not "v") ) ) and "w" ) and ("x" and ( not "y") ) ) and "z" ) and ("aa" and ( not "ab") ) ) and ("ac" and "ad" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as a,b-unsatuarted aldehydes OR Acid anhydride OR Activated alkyl esters OR Activated alkyl or aryl esters OR Activated electrophilic ethenylarenes OR Activated haloarenes OR Active cyclic agents OR Acyl halide of carboxylic acids OR Aldehydes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR alpha-activated haloalkanes OR Amide OR Azoxy compounds OR Carbamates OR C-Nitroso compounds OR Cyanoalkenes OR Diketones OR Dithiocarbamates OR Epoxides, Aziridines and Sulfuranes OR Halogenated izothiazolones OR Isocyanates and isothiocyanates OR Isothiazolones derivatives OR Ketones OR Lactones OR MA: a,b-unsaturated carbonyl compounds OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Addition to Carbon-hetero double/triple bond OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis OR MA: Free radical formation OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Michael type addition on vinyl pirydines and activated ethenylarenes OR MA: Michael-type addition on azoxy compounds OR MA: Nucleophilic addition at polarized N-functional double bond OR MA: Nucleophilic addition to the central carbon atom of N-nitroso compounds OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution at Nitrogen atom OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Nucleophilic vinylic substitution on activated halogens OR MA: Quinone type compounds OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN Vinyl OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-acylamides OR N-acylsulphonamides OR Naphthoquinone and naphthoquinone imines OR Nitroalkenes OR N-nitroso compounds OR N-oxicarbonyl amides OR Peroxides OR Phosphates OR Quinone (di)imines OR Quinones OR Sulfates OR Sulfonates OR Sulphonyl halides OR Thiocyanates OR Thiols and disulfide compounds OR Thiophosphates OR Vinyl pyridines OR Vinyl sulfonyl compounds by Protein binding by OASIS

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetates OR Alkyl diazo OR Allyl acetates and related chemicals OR alpha-Halobenzyls (and related cyano, sulfate and sulphonate subs. chem.) OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: SN2 reaction at a nitrogen atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 OR Mono-carbonyls OR N-Acetoxy-N-acetyl-phenyl OR N-Acyloxy-N-alkoxyamides OR Polarised alkene - esters by Protein binding by OECD

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Alkyl 2-alkenoates (MA) OR Benzoquinones (MA) OR Extremely reactive (GSH) OR Moderately reactive (GSH) OR Slightly reactive (GSH) OR Substituted 1-Alken-3-ones (MA) OR Substituted haloacetamides (SN2) by Protein Binding Potency

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acetoxy compounds OR Acyl halides OR Aromatic amines OR Azo compounds OR Diaminodiphenylmethane OR Hydrazines OR Hydroxylamines OR MA: Carbenium ion formation OR MA: Direct acylation involving a leaving group OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Non-enzimatic nitroso radical and/or nitrosonium cation formation OR MA: Nucleophilic addition reaction via cycloisomerization OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: ProMichael Electrophiles activated by oxidation OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Nitro compounds OR N-Nitroso compounds OR N-Substituted p-phenylenediamines OR o- and p-Aminophenols and p-Phenylenediamines OR Polycyclic Aromatic Hydrocarbons (PAHs) OR Quinones OR Sulfonates and sulfates OR Ureides and Other Urea Derivatives by DNA binding by OASIS

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as 5-alkoxyindoles OR Aliphatic tertiary amines OR Alkyl phenols OR Allyl benzenes OR Arenes OR Hydroquinones OR MA: Carbenium Ion Formation OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Methylenedioxyphenyl OR Phosphonic esters OR Primary (unsaturated) heterocyclic amine OR Primary aromatic amine OR Secondary (unsaturated) heterocyclic amine OR Secondary aromatic amine OR Sulfonates OR Tertiary aromatic amine by DNA binding by OECD

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 No alerts for in vitro mutagenicity by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aromatic ring N-oxide OR Heterocyclic Polycyclic Aromatic Hydrocarbons OR Hydrazine OR Primary aromatic amine,hydroxyl amine and its derived esters OR Simple aldehyde by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "p"

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: "q"

Referential boundary: The target chemical should be classified as Alkylbenzenes (Genotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Halogenated benzene (Nongenotox) OR Indole-3-carbinol (Nongenotox) OR Metals, oxidative stress (Nongenotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) OR Thiocarbonyl (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds by Oncologic Primary Classification

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as (N/A) OR Acrylate Reactive Functional Groups OR C-Nitroso and Oxime Type Compounds OR Halogenated Aromatic Hydrocarbon Type Compounds OR Nitroalkane and Nitroalkene Type Compounds OR Peroxide Type Compounds OR Phenol Type Compounds by Oncologic Primary Classification

Domain logical expression index: "t"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens by Groups of elements

Domain logical expression index: "w"

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

Domain logical expression index: "x"

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

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as (N/A) by US-EPA New Chemical Categories

Domain logical expression index: "z"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=30%,
Dice(Atom pairs)

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as Alkylarylether AND Amine AND Aromatic compound AND Ether AND Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.08

Domain logical expression index: "ad"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.53

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information):
negative

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 with S9 metabolic activation it was estimated that 3-amino-4-methoxybenzenesulphonic acid was non mutagenic.
Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 with S9 metabolic activation it was estimated that 3-amino-4-methoxybenzenesulphonic acid was non mutagenic.