Registration Dossier

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:
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

Reference
Name:
Unnamed
Type:
Constituent
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 group
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