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EC number: 606-323-9 | CAS number: 1948-92-1
Carcinogenicity
Administrative data
Description of key information
The carcinogenicity was estimated using the Carcinogenicity model (IRFMN/ISSCAN-CGX) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Carcinogen.
The carcinogenicity was estimated using the Carcinogenicity model (IRFMN/Antares) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Carcinogen.
The carcinogenicity was estimated using the Carcinogenicity model (ISS) 1.0.2. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Carcinogen.
Key value for chemical safety assessment
Carcinogenicity: via oral route
Link to relevant study records
- Endpoint:
- carcinogenicity, 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: Carcinogenicity model (IRFMN/Antares) 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=[N+]([O-])c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: the predicted compound is into 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:
- Carcinogenicity model (IRFMN/Antares) 1.0.0 is a general model to estimate the carcinogenicity.
- Conclusions:
- The prediction is Carcinogen.
- Executive summary:
The carcinogenicity was estimated using the Carcinogenicity model (IRFMN/Antares) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Carcinogen.
- Endpoint:
- carcinogenicity, 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: Carcinogenicity model (IRFMN/ISSCAN-CGX) 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=[N+]([O-])c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: the predicted compound is into 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:
- Carcinogenicity model (IRFMN/ISSCAN-CGX) 1.0.0 is a model used to estimate the carcinogenicity.
- Conclusions:
- The prediction is Carcinogen.
- Executive summary:
The carcinogenicity was estimated using the Carcinogenicity model (IRFMN/ISSCAN-CGX) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Carcinogen.
- Endpoint:
- carcinogenicity, 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: Carcinogenicity model (ISS) 1.0.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=[N+]([O-])c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: the predicted compound is into 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:
- Carcinogenicity model (ISS) 1.0.2 is a general model to estimate the carcinogenicity.
- Conclusions:
- Prediction is Carcinogen.
- Executive summary:
The carcinogenicity was estimated using the Carcinogenicity model (ISS) 1.0.2. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Carcinogen.
Referenceopen allclose all
Prediction is Carcinogen, 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: Carcinogenity alert no. 63; Carcinogenity alert no. 64; Carcinogenity alert no. 110
Prediction is Carcinogen, 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: Carcinogenity alert no. 42.
Prediction is Carcinogen, 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 alerts have been found: SA27 Nitro aromatic; SA28 Primary aromatic amine, hydroxyl amine and its derived esters (with restrictions)
Justification for classification or non-classification
Overall, available QSAR data are inconclusive for the classification of the substance.
Additional information
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