Registration Dossier
Registration Dossier
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EC number: 700-940-8 | CAS number: 924663-40-1
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro
- Type of information:
- (Q)SAR
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other: The study results are disregarded as the substance is out of the the Applicability Domain (AD) of the model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- Mutagenicity model (CAESAR) (version 2.1.10)
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
- Bibliographic source:
- VegaNIC v.1.0.6
- Report date:
- 2012
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the mutagenicity.
Test material
- Reference substance name:
- 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1λ⁵-pyridin-1-one
- EC Number:
- 700-940-8
- Cas Number:
- 924663-40-1
- Molecular formula:
- C18H21N3O3S
- IUPAC Name:
- 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methyl-1λ⁵-pyridin-1-one
- Details on test material:
- SMILES: C1=C2C(=CC=C1)N=C([N]2)SCC3=C(C(=CC=[N]3=O)OCCCOC)C
InChI: InChI=1S/C18H21N3O3S/c1-13-16(21(22)9-8-17(13)24-11-5-10-23-2)12-25-18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
Constituent 1
Results and discussion
Test results
- Genotoxicity:
- positive
- Additional information on results:
- Model assessment:
Prediction is Mutagen, but the result may be not reliable as the following issues were observed:
- only moderately similar compounds with known experimental value in the training set have been found
- some similar molecules found in the training set have experimental values that disagree with the predicted value
- a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare
fragments.
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
positive
The obtained results are disregarded as the substance is out from the applicability domain of the model.
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