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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Genetic toxicity: in vitro

Currently viewing:

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Remarks:
Type of genotoxicity: 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 118-88-7
Author:
Sustainability Support Service (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
Type of assay:
bacterial reverse mutation assay

Test material

Constituent 1
Chemical structure
Reference substance name:
4-aminotoluene-2-sulphonic acid
EC Number:
204-282-8
EC Name:
4-aminotoluene-2-sulphonic acid
Cas Number:
118-88-7
Molecular formula:
C7H9NO3S
IUPAC Name:
5-amino-2-methylbenzene-1-sulfonic acid
Test material form:
other: Solid
Details on test material:
Name of the test material: 4-aminotoluene-2-sulphonic acid
Molecular formula: C7H9NO3S
Molecular weight: 187.21
Physical state: Solid
Substance Type: Organic

Method

Species / strain
Species / strain / cell type:
S. typhimurium TA 100
Additional strain / cell type characteristics:
not specified
Metabolic activation:
with
Metabolic activation system:
S9

Results and discussion

Test results
Species / strain:
S. typhimurium TA 100
Metabolic activation:
with
Genotoxicity:
negative
Cytotoxicity / choice of top concentrations:
not specified
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'.

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" and ("b" and ( not "c") ) ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and ( not "h") ) ) and ("i" and "j" ) )

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"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetates OR Allyl acetates and related chemicals OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: Quinones and Quinone-type Chemicals OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Polarised alkene - ketones OR Quinone-diimine OR Quinone-imine OR Thiophosphates by Protein binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Hydrazine OR Nitro-aromatic 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: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.85

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.39

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information):
negative with metabolic activation

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 4-aminotoluene-2-sulphonic acid is not mutagenic in nature.
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 4-aminotoluene-2-sulphonic acid is not mutagenic in nature.