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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
6 JUL 2021
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
EpiSuite v4.1; OECD QSAR Toolbox v4.4

2. MODEL (incl. version number)
KOWWIN v1.69

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CCOC(=O)OCCOCCOC(=O)OCC=C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Principles of method if other than guideline:
- Software tool(s) used including version: EpiSuite v4.1; OECD QSAR Toolbox v4.4
- Model(s) used: KOWWIN v1.69
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
C=CCOC(=O)OCCOCCOC(=O)OCC=C
Analytical method:
other: not applicable (estimated by calculation)
Type:
log Pow
Partition coefficient:
1.543
Temp.:
20 °C
pH:
ca. 7
Details on results:
The Log Pow was calculated using the KOWWIN Programme (v1.69). This programme calculates Log Pow by determining Log Pow contributions from individual molecular fragments and then summing up these contributions. The following remark is referring to the fields “Temp." and "pH": due to the fact that this is a modelled study the temperature and the pH were estimated.
Conclusions:
The partition coefficient was estimated to be 1.5430 (log Pow) using KOWWIN 1.69.
Executive summary:

The partition coefficient was estimated using the KOWWIN programme (v 1.69 - EpiSuite v4.11). This program calculates Log Pow by determining Log Pow contributions from individual molecular fragments and then summing up these contributions. The partition coefficient of the test substance was estimated to be 1.5430 (log Pow).

Description of key information

The partition coefficient was estimated using the KOWWIN programme (v 1.69 - EpiSuite v4.11). This program calculates Log Pow by determining Log Pow contributions from individual molecular fragments and then summing up these contributions. The partition coefficient of the test substance was estimated to be 1.5430 (log Pow).

Key value for chemical safety assessment

Log Kow (Log Pow):
1.543
at the temperature of:
20 °C

Additional information