Registration Dossier
Registration Dossier
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EC number: 618-048-1 | CAS number: 87691-87-0
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2016
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
1. SOFTWARE: VEGA NIC 1.1.3
2. MODEL: Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C1CN(CCN1)C2=NSC3=CC=CC=C32
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model
Data source
Reference
- Reference Type:
- publication
- Title:
- Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research
- Bibliographic source:
- VegaNIC v.1.1.0 (Core version 1.2.3)
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 3-(piperazin-1-yl)-1,2-benzothiazole
- EC Number:
- 618-048-1
- Cas Number:
- 87691-87-0
- Molecular formula:
- C11H13N3S
- IUPAC Name:
- 3-(piperazin-1-yl)-1,2-benzothiazole
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Test results
- Key result
- Additional information on results:
- Prediction is NON-Mutagen, the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that agree with the predicted value
- all atom centered fragment of the compound have been found in the compounds of the training set. - Remarks on result:
- other: mutagenic potential (based on QSAR/QSPR prediction)
- Remarks:
- Prediction is NON-Mutagen
Applicant's summary and conclusion
- Conclusions:
- Prediction is NON-Mutagen.
- Executive summary:
The mutagenicity was estimated using Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports.
Prediction is NON-Mutagen
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