3-acetamido-5-amino-4-hydroxybenzenesulphonic acid

Endpoint summary

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

The substance 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was found to be non mutagenic.

Link to relevant study records

Reference

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

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

Type of assay:

bacterial reverse mutation assay

Species / strain / cell type:

S. typhimurium TA 100

Additional strain / cell type characteristics:

not specified

Metabolic activation:

without

Metabolic activation system:

S9

Species / strain:

S. typhimurium TA 100

Metabolic activation:

without

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

no cytotoxicity

Vehicle controls validity:

not specified

Untreated negative controls validity:

not specified

Positive controls validity:

not specified

Remarks on result:

other: all strains/cell types tested

Remarks:

Migrated from field 'Test system'.

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" and ("b" and ( not "c") ) ) and "d" ) and ("e" and "f" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 5-alkoxyindoles OR Acyl halide OR Aliphatic halides OR Aliphatic N-Nitro OR Aliphatic tertiary amines OR Alkyl phenols OR Allyl benzenes OR Alpha, beta- unsaturated aldehydes OR Alpha, beta- unsaturated amides OR Alpha, beta- unsaturated esters OR Alpha, beta- unsaturated ketones OR Arenes OR Aromatic azo OR Aromatic nitro OR Aromatic nitroso OR Aromatic phenylureas OR Aziridines OR Coumarins OR Epoxides OR Ethanolamines (including morpholine) OR Formamides OR Furans OR Hydrazine OR Hydroquinones OR Isocyanates OR MA: Carbenium Ion Formation OR MA: Chemicals Activated by P450 to Glyoxal OR MA: Direct Acting Epoxides and related OR MA: Direct Addition of an Acyl Halide OR MA: Episulfonium Ion Formation OR MA: Iminium Ion Formation OR MA: Isocyanates and Isothiocyanates OR MA: Nitrenium Ion Formation OR MA: Nitrosation_SN2 OR MA: P450 Mediated Activation of Heterocyclic Ring Systems OR MA: P450 Mediated Activation to Isocyanates or Isothiocyanates OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: P450 Mediated Epoxidation OR MA: Polarised Alkenes_Michael addition OR MA: Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Acyalation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Methylenedioxyphenyl OR Mustards OR Nitroso_SN2 OR N-Nitroso (alkylation) OR Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons_Michael addition OR Primary (unsaturated) heterocyclic amine OR Primary aromatic amine OR Quinones OR Secondary (unsaturated) heterocyclic amine OR Secondary aromatic amine OR Sulfonylureas OR Tertiary aromatic amine OR Unsaturated heterocyclic nitro by DNA binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.61

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= -2.56

Conclusions:

Interpretation of results (migrated information):
negative without metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was non mutagenic.

Executive summary:

Based on the QSAR prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was non mutagenic in character and so genetic toxicity in negative.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (negative)

Additional information

Additional information from genetic toxicity in vitro:

Based on the weight of evidence for the target substance 3-acetamido-5-amino-4-hydroxy benzene sulphonic acid and the read across substance,it is evident that the target do not have genetic toxicity charateristics.

Ames Test :

Based on the weight of evidence of all the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was non mutagenic in character and the same has been supported by the DAnish EPA study as well.

Chromosome aberration :

Based on the prediction for in-vitro mammalian chromosome aberration test on Chinese hamster Lung (CHL) without S9 metabolic activation it was estimated that 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid does not exhibit positive chromosomal effect.

Justification for selection of genetic toxicity endpoint

Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 without S9 metabolic activation it was estimated that 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was non mutagenic. Also Based on the prediction for in-vitro mammalian chromosome aberration test on Chinese hamster Lung (CHL) without S9 metabolic activation it was estimated that 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid does not exhibit positive chromosomal effect.

Justification for classification or non-classification

3-acetamido-5-amino-4-hydroxybenzenesulphonic acid shows negative genotoxicity in bacteria as well as in mammalian cell for chromosomal abberation and was therefore not classified as a chemical exhibiting genetic toxicity.