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EC number: 204-344-4 | CAS number: 119-70-0
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: Prerdicted data
- Title:
- [R]: Non sensitizer; Estimation for S M W N for CAS 119-70-0
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- The prediction is done by using QSAR Toolbox Version 3.1
- GLP compliance:
- no
- Type of study:
- guinea pig maximisation test
Test material
- Reference substance name:
- 5-amino-2-(p-aminoanilino)benzenesulphonic acid
- EC Number:
- 204-344-4
- EC Name:
- 5-amino-2-(p-aminoanilino)benzenesulphonic acid
- Cas Number:
- 119-70-0
- Molecular formula:
- C12H13N3O3S
- IUPAC Name:
- 5-amino-2-[(4-aminophenyl)amino]benzene-1-sulfonic acid
- Details on test material:
- SMILES:c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Constituent 1
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
Study design: in vivo (non-LLNA)
Induction
- Route:
- other: unsecified
- 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
- No. with + reactions:
- 0
- Clinical observations:
- Non-sensitizer
- Remarks on result:
- other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Non-sensitizer.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 3 nearest neighbours
Domain logical expression:Result: In Domain
(((("a" and ("b" and ( not "c") ) ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and "h" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) OR Moderately reactive (GSH) >> Substituted 2-Alken-1-als (MA) OR Suspect (GSH) OR Suspect (GSH) >> 2-pyranones and 2-pyridinones (MA) by Protein binding potency
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.1
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Ionic OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates >> Tetraalkylammonium ions by Protein binding alerts for skin sensitization by OASIS v1.1
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is >= -3.41
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is <= -2.36
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, 5-amino-2-(p-aminoanilino)benzenesulphonic acid was predicted as a non- sensitizing to guinea pig skin by Guinea pig maximisation test
- Executive summary:
According to the quantitative structure activity relationship model prediction, 5-amino-2-(p-aminoanilino)benzenesulphonic acid was predicted as a non- sensitizing to guinea pig skin by Guinea pig maximisation test
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