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EC number: 209-218-2 | CAS number: 561-41-1
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 "Gene Mutation" 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
- Principles of method if other than guideline:
- QSAR prediction has be done as suggest by ECHA
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
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
Results and discussion
Test results
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Remarks on result:
- other: all strains/cell types tested
- Remarks:
- Migrated from field 'Test system'.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(("a" and "b" ) and ("c" and "d" ) )
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=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
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: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= 2.85
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 5.72
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
Gene muataion value of 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol is estimated to be negative. - Executive summary:
Gene muataion value of 4,4'-bis(dimethylamino)-4''-(methylamino)trityl alcohol is estimated to be negative.
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