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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 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: QSAR toolbox
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Gene Mutation" read across evaluation for 98-44-2
Author:
Sustainbaility Support Services (Europe) AB
Year:
2012
Bibliographic source:
shri_OECD QSAR toolbox version 2.2, 2011;

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other:
Principles of method if other than guideline:
QSAR toolbox estimation
GLP compliance:
no
Type of assay:
bacterial reverse mutation assay

Test material

Constituent 1
Chemical structure
Reference substance name:
2-aminobenzene-1,4-disulphonic acid
EC Number:
202-669-6
EC Name:
2-aminobenzene-1,4-disulphonic acid
Cas Number:
98-44-2
Molecular formula:
C6H7NO6S2
IUPAC Name:
2-aminobenzene-1,4-disulphonic acid
Details on test material:
SMILES:c1(S(=O)(=O)O)c(N)cc(S(=O)(=O)O)cc1

Results and discussion

Test results
Species / strain:
S. typhimurium TA 100
Metabolic activation:
without
Genotoxicity:
negative
Cytotoxicity / choice of top concentrations:
not determined
Vehicle controls validity:
not applicable
Untreated negative controls validity:
not applicable
Positive controls validity:
not applicable
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 ("c" and ( not "d") ) ) and ("e" and "f" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkyl phenols OR Aromatic nitro OR Epoxides OR MA: Direct Acting Epoxides and related OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 by DNA binding by OECD

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.55

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= -2.18

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information):
negative
Executive summary:

2-aminobenzene-1,4-disulphonic acid will have no genetic toxicity effect as per QSAR prediction.