Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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:
- The reliability assessment of the prediction is presented in the attached document (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.
- 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
- Water solubility:
- ca. 2.35 mg/L
- Remarks on result:
- other: Prediction and Applicability Domain analysis for models: Water solubility model (IRFMN) 1.0.1
- Conclusions:
- The water solubility was predicted to be ca. 2.35 mg/L.
- Endpoint:
- water solubility
- 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)
- 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.
- 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
- Water solubility:
- ca. 9.48 mg/L
- Remarks on result:
- other: Predicted Water solubility from Hierarchical clustering method
- Conclusions:
- The water solubility was predicted to be ca. 9.48 mg/L.
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 into the applicability domain of the model.
Description of key information
The water solubility predicted by VEGA software was ca. 2.35 mg/L.
While, the water solubility predicted by TEST (EPA) was ca. 9.48 mg/L.
Therefore, the water solubility was estimated to be between 2.35 and 9.48 mg/L.
Key value for chemical safety assessment
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.
