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: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 98-37-3
Author:
Sustainability Support Services (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:
Data is predicted by QSAR toolbox version 2.3
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Constituent 1
Chemical structure
Reference substance name:
3-amino-4-hydroxybenzenesulphonic acid
EC Number:
202-662-8
EC Name:
3-amino-4-hydroxybenzenesulphonic acid
Cas Number:
98-37-3
Molecular formula:
C6H7NO4S
IUPAC Name:
3-amino-4-hydroxybenzene-1-sulfonic acid
Test material form:
solid: crystalline
Details on test material:
- Name of test material : 3-amino-4-hydroxybenzenesulphonic acid
-Substance type-organic
-physical state-crystalline solid.

In vivo test system

Test animals

Species:
guinea pig
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: no data
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test chemical
Clinical observations:
not sensitising
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: not sensitising.

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 ( not "e") ) ) and ("f" and ( not "g") ) ) and "h" ) and ("i" and "j" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(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 Activated alkyl or aryl esters OR alpha,beta-carbonyl compounds with polarized double bonds OR MA: Ester aminolysis or thiolysis OR MA: Michael addition on conjugated systems with electron withdrawing group OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition by Protein binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acetates OR MA: Direct Acylation Involving a Leaving group OR Mechanistic Domain: Acylation by Protein binding by OECD

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aliphatic tertiary amines OR Aromatic nitro OR Hydroquinones OR MA: Iminium Ion Formation 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 Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.44

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.0768

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, 3-amino-4-hydroxybenzenesulphonic acid was predicted as not sensitizing to guinea pig skin.
Executive summary:

According to the quantitative structure activity relationship model prediction,3-amino-4-hydroxybenzenesulphonic acid was predicted as not sensitizing to guinea pig skin.