Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
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 "Skin Sensitisation" read across evaluation for 98-44-2
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 estimation tool used for predicting the data
GLP compliance:
no
Type of study:
Draize test

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

In vivo test system

Test animals

Species:
rabbit

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test chemical
No. with + reactions:
0
Clinical observations:
Skin Sensitisation - negative
Remarks on result:
other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Skin Sensitisation - negative.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
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(S(=O)(=O)O)c(N)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid anhydride OR Activated alkyl or aryl esters OR Activated haloarenes OR Isothiazolones derivatives OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis or thiolysis OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-acylsulphonamides OR Sulfonates by Protein binding by OASIS

Domain logical expression index: "d"

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: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.08

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.79

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Executive summary:

2-aminobenzene-1,4-disulphonic acid is non sensitizing to skin