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EC number: 606-804-3 | CAS number: 21606-04-2
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
The mutagenicity was estimated using the Mutagenicity (Ames test) model (CAESAR) 2.1.13. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagenic.
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 Mutagen.
The mutagenicity was estimated using Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagenic.
Link to relevant study records
- Endpoint:
- genetic toxicity in vitro, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: Mutagenicity (Ames test) model (CAESAR) 2.1.13
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- Mutagenicity (Ames test) model (CAESAR) 2.1.13
- Key result
- Genotoxicity:
- positive
- Additional information on results:
- Model assessment:
Prediction is Mutagenic, 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
- descriptors for this compound have values inside the descriptor range of the compounds of the training set
- all atom centered fragment of the compound have been found in the compounds of the training set. - Remarks on result:
- mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Prediction is Mutagenic.
- Executive summary:
The mutagenicity was estimated using the Mutagenicity (Ames test) model (CAESAR) 2.1.13. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagenic.
- Endpoint:
- genetic toxicity in vitro, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Key result
- Genotoxicity:
- positive
- Additional information on results:
- Prediction is 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:
- mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Prediction is 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 Mutagen.
- Endpoint:
- genetic toxicity in vitro, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guideline on QSARs R6, May 2008
- Principles of method if other than guideline:
- Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7
- Key result
- Genotoxicity:
- positive
- Additional information on results:
- Prediction is Mutagenic, 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.
The following relevant fragments have been found: SM52; SM118; SM170. - Remarks on result:
- mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Prediction is Mutagenic.
- Executive summary:
The mutagenicity was estimated using Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagenic.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- no study available (further information necessary)
Genetic toxicity in vivo
Description of key information
No data available.
Endpoint conclusion
- Endpoint conclusion:
- no study available
Mode of Action Analysis / Human Relevance Framework
No data available.
Additional information
No additional information.
Justification for classification or non-classification
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