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EC number: 261-858-1 | CAS number: 59690-88-9
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]: Weak sensitizer; Estimation for S M W N for CAS 59690-88-9
- 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:
- (3-aminophenyl)uronium chloride
- EC Number:
- 261-858-1
- EC Name:
- (3-aminophenyl)uronium chloride
- Cas Number:
- 59690-88-9
- Molecular formula:
- C7H9N3O.ClH
- IUPAC Name:
- (NZ)-3-amino-N-[amino(hydroxy)methylidene]anilinium chloride
- Details on test material:
- SMILES:c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
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: unspecified
- 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:
- Weak-sensitizer
- Remarks on result:
- other: Reading: 1st reading. Group: test group. Clinical observations: Weak-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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a" and "b" ) and "c" ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and "h" ) and ("i" and "j" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)
Domain logical expression index: "c"
Similarity boundary:Target: c1(N)cc(N{+}(.Cl{-})=C(N)O)ccc1
Threshold=20%,
Dice(Atom centered fragments)
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Group 16 - Sulfur S by Chemical elements
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Primary aromatic amine, hydroxyl amine and its derived esters by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Aromatic diazo OR Aromatic mono- and dialkylamine OR H-acceptor-path3-H-acceptor OR Nitro-aromatic OR Quinones by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives
Domain logical expression index: "i"
Parametric boundary:The target chemical should have a value of logP Multicase which is >= 0.0386
Domain logical expression index: "j"
Parametric boundary:The target chemical should have a value of logP Multicase which is <= 1.45
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-aminophenyl)uronium chloride was predicted as a weak- sensitizer to guinea pig skin by Guinea pig maximisation test. Howevwer, the sensitization potential was not considered strong enough for classifying the chemical as a skin sensitizer.
- Executive summary:
According to the quantitative structure activity relationship model prediction, (3-aminophenyl)uronium chloride was predicted as a weak- sensitizer to guinea pig skin by Guinea pig maximisation test. Howevwer, the sensitization potential was not considered strong enough for classifying the chemical as a skin sensitizer.
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