Registration Dossier
Registration Dossier
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EC number: 202-662-8 | CAS number: 98-37-3
Skin sensitisation
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:
- 2 013
- 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
- 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-hydroxybenzenesulphonic 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.
Constituent 1
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.
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