Registration Dossier
Registration Dossier
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EC number: 824-773-6 | CAS number: 22160-26-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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
- Justification for type of information:
- 1. SOFTWARE
see attached QMRF and QPRF
2. MODEL (incl. version number)
see attached QMRF and QPRF
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see attached QMRF and QPRF
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: see attached QMRF and QPRF
- Unambiguous algorithm: see attached QMRF and QPRF
- Defined domain of applicability: see attached QMRF and QPRF
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached QMRF and QPRF
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
- Descriptor domain: see attached QMRF and QPRF
- Structural and mechanistic domains: see attached QMRF and QPRF
- Similarity with analogues in the training set:see attached QMRF and QPRF
- Other considerations (as appropriate):see attached QMRF and QPRF
6. ADEQUACY OF THE RESULT
see attached QMRF and QPRF - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The endpoint was found with the use of the EPI Suite estimation software.
- Specific details on test material used for the study:
- The prediction was perfomed with formula: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O for (2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.46
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The Octanol-water partition coefficient was predicted by Kowwin with the result: Log Pow = -3,46
- Executive summary:
The results were predicted with model KOWWIN 1.68. A model validation and a judgment of the reliability of the predictions was performed.
Reference
QMRF and QPRF are attached
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.46
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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