Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
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

QMRF and QPRF are attached

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.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.46

Additional information


Route: .live2