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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 302-853-7 | CAS number: 94134-83-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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 limited documentation / justification
- Justification for type of information:
- Documentation about the justification is provided in attachment.
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions and an experimental study. Data sources agree in the estimated value of log Pow and are sufficient to fulfil the information requirements. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 11.1
- Remarks on result:
- other: temperature and pH value are not specified by the QSAR model.
- Conclusions:
- The predicted LogP is equal to 11.1. The reliability of the prediction is deemed to acceptable as the compound falls into the applicability domain of the model.
- Endpoint:
- partition coefficient
- 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 limited documentation / justification
- Justification for type of information:
- Documentation about the justification is provided in attachment.
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions and an experimental study. Data sources agree in the estimated value of log Pow and are sufficient to fulfil the information requirements. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 10.02
- Remarks on result:
- other: temperature and pH value are not specified by the QSAR model.
- Conclusions:
- The predicted LogP is equal to 10.02. The reliability of the prediction is deemed to acceptable as the compound falls into the applicability domain of the model.
Referenceopen allclose all
The result appears to be reliable as the predicted compound falls into the applicability domain of the model. In particular, the model training set contains similar compounds and shows a good accuracy of prediction for those molecules.
The result appears to be reliable as the predicted compound falls into the applicability domain of the model. In particular, the model test set contains similar compounds and shows an acceptable accuracy of prediction for those molecules.
Description of key information
LogKow was predicted by two QSAR models. The predictions ranges from 10.02 to 11.1 (consensus value = 10.6).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 10.6
Additional information
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.
