Registration Dossier
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EC number: - | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- Documentation about the justification is provided in attachment (See Supporting information). The reliability assessment of the prediction is presented in the attached document as well (QPRF). QSAR model reporting format is shown in the QMRF file attached.
- 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
- Specific details on test material used for the study:
- CC1=C(C(=O)O[C@@]1(C)C(F)(F)F)C2=C(C(=C(C=C2)F)F)OC
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.61
- Remarks on result:
- other: Prediction and Applicability Domain analysis for models: LogP model (MLogP) 1.0.1
- Conclusions:
- The partition coefficient of the substance was predicted to be ca. 3.61 logP.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- Documentation about the justification is provided in attachment (See Supporting information). The reliability assessment of the prediction is presented in the attached document as well (QPRF). QSAR model reporting format is shown in the QMRF file attached.
- 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
- Specific details on test material used for the study:
- CC1=C(C(=O)O[C@@]1(C)C(F)(F)F)C2=C(C(=C(C=C2)F)F)OC
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.95
- Remarks on result:
- other: Prediction and Applicability Domain analysis for models: LogP model (ALogP) 1.0.1
- Conclusions:
- The partition coefficient of the substance was predicted to be ca. 3.95 logP.
Referenceopen allclose all
The prediction was deemed to be reliable on the basis of the parameters listed above. The molecule falls into the applicability domain of the model.
The prediction was deemed to be reliable on the basis of the parameters listed above. The molecule falls fall into the applicability domain of the model.
Description of key information
The partition coefficient of the substance was predicted to be ca. 3.95 logP by QSAR- ALogP while, it was predicated to be 3.61 by QSAR-MLogP.
Therefore, the partition coefficient is predicated to be between 3.61 and 3.95 logP.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.61
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.
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