Registration Dossier
Registration Dossier
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EC number: 209-218-2 | CAS number: 561-41-1
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 561-41-1
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- Bibliographic source:
- QSAR Toolbox Version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- GLP compliance:
- not specified
- Type of study:
- patch test
Test material
- Reference substance name:
- 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol
- EC Number:
- 209-218-2
- EC Name:
- 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol
- Cas Number:
- 561-41-1
- Molecular formula:
- C24-H29-N3-O
- IUPAC Name:
- bis[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methanol
- Details on test material:
- SMILES:c1(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)ccc(NC)cc1
Constituent 1
In vivo test system
Test animals
- Species:
- human
- Strain:
- not specified
- Sex:
- male/female
Study design: in vivo (non-LLNA)
Induction
- Route:
- epicutaneous, occlusive
- Vehicle:
- no data
Results and discussion
In vivo (non-LLNA)
Results
- Clinical observations:
- not sensetizing
- Remarks on result:
- other: Clinical observations: not sensetizing.
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 "c" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)ccc(NC)cc1
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "b"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.317
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is <= 7.98
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Negative Criteria used for interpretation of results: EU
- Conclusions:
- Based on human values the skin sensetization of 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol is estimated to be negative.
- Executive summary:
Based on human values the skin sensetization of 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol is estimated to be negative.
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