Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 201-781-2 | CAS number: 87-89-8
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
In Vitro (Mutagenic effects - bacterial): QSAR; Bacterial reverse mutation assay. Negative. Reliability = 2.
In Vitro (Clastogenic effects - mammalian): QSAR; Chromosome aberrations. Negative. Reliability = 2.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Times v.2.27.19.13 in QSAR Toolbox
Toolbox prediction report is attached in IUCLID. - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: OC1C{P-}(O)C{P-}(O)C{P-}(O)C{P+}(O)C{P-}1O
- Key result
- Species / strain:
- S. typhimurium TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 98
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 1537
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 1535
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Negative with metabolic activation
- Executive summary:
The Times model for in vitro bacterial cell mutagenicity was used within the QSAR Toolbox. The prediction was negative with activation. Additional supporting documentation is provided in the prediction report attached in IUCLID.
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Times v.2.27.19.13 in QSAR Toolbox
Toolbox prediction report is attached in IUCLID. - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: OC1C{P-}(O)C{P-}(O)C{P-}(O)C{P+}(O)C{P-}1O
- Key result
- Species / strain:
- S. typhimurium TA 102
- Metabolic activation:
- without
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- without
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 98
- Metabolic activation:
- without
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 1537
- Metabolic activation:
- without
- Genotoxicity:
- negative
- Key result
- Species / strain:
- S. typhimurium TA 1535
- Metabolic activation:
- without
- Genotoxicity:
- negative
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Negative without metabolic activation
- Executive summary:
The Times model for in vitro bacterial cell mutagenicity was used within the QSAR Toolbox. The prediction was negative without activation. Additional supporting documentation is provided in the prediction report attached in IUCLID.
- Endpoint:
- in vitro cytogenicity / chromosome aberration study in mammalian cells
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Times v.2.27.19.13 in QSAR Toolbox
Toolbox prediction report is attached in IUCLID. - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: OC1C{P-}(O)C{P-}(O)C{P-}(O)C{P+}(O)C{P-}1O
- Key result
- Species / strain:
- other: CHO and CHL cells
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Negative with metabolic activation
- Executive summary:
The Times model for in vitro chromosome aberrations was used within the QSAR Toolbox. The prediction was negative with activation. Additional supporting documentation is provided in the prediction report attached in IUCLID.
- Endpoint:
- in vitro cytogenicity / chromosome aberration study in mammalian cells
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Times v.2.27.19.13 in QSAR Toolbox
Toolbox prediction report is attached in IUCLID. - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: OC1C{P-}(O)C{P-}(O)C{P-}(O)C{P+}(O)C{P-}1O
- Key result
- Species / strain:
- other: CHO and CHL cells
- Metabolic activation:
- without
- Genotoxicity:
- negative
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Negative without metabolic activation
- Executive summary:
The Times model for in vitro chromosome aberrations was used within the QSAR Toolbox. The prediction was negative without activation. Additional supporting documentation is provided in the prediction report attached in IUCLID.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Description of key information
In Vivo (Clastogenic effects - mammalian): QSAR; in vivo mouse micronucleus study; Negative. Reliability = 2.
Link to relevant study records
- Endpoint:
- genetic toxicity in vivo, other
- Remarks:
- in vivo micronucleus QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Times v.2.27.19.13 in QSAR Toolbox
Toolbox prediction report is attached in IUCLID - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: OC1C{P-}(O)C{P-}(O)C{P-}(O)C{P+}(O)C{P-}1O
- Key result
- Genotoxicity:
- negative
- Remarks:
- Mammalian erythrocytes and/or peripheral blood
- Remarks on result:
- other: no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Negative
- Executive summary:
The Times model for in vivo micronucleus assay was used within the QSAR Toolbox. The prediction was negative. Additional supporting documentation is provided in the prediction report attached in IUCLID.
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Additional information
Qualitative structure activity relationships (QSAR), documented in QMRF/QPRF, predict no alerts to indicate likely mutagenic potential. The test substance is expected to be non-mutagenic in Ames with or without metabolic activation, negative for chromosomal aberrations with or without activation, and negative for in vivo micronuclei.
Justification for classification or non-classification
The test substance is not predicted to have the potential to be mutagenic or clastogenic in vitro or in vivo based on assay-specific model predictions. Additionally, published data reports that the test substance is a tumour growth inhibitor (lung and liver), supporting the prediction that it is not genotoxic. Therefore, the substance does not need to be classified for mutagenicity according to EU Classification, Labelling and Packaging of substances and Mixtures (CLP) Regulation (EC) No. 1272/2008.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
