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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2019
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
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guideline 107)
Principles of method if other than guideline:
Following QSAR models were applied to predict the final n-Octanol/water partition coefficient for the query mixture:
- NICEATM (via Chemistry Dashboard): This model was developed using a Suppor Vector Regression (SVR) with a Gaussian radial basis function (RBF) kernel.
- OPERA v1.5 (via Chemistry Dashboard): This model is based on the Distance weighted k-nearest neighbors (kNN). k=5. The approach is considered as a refinement of the classical kNN classification algorithm. Distance measure used = Euclidean distance.
- ACD/Labs and ACD/Labs Consensus (via Chemistry Dashboard): LogP is calculated using ACD/Labs Percepta platform.
Type of method:
other: QSPR model adapted specifically from OECD test guideline 107
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES:
* Methyl Linolenate: O=C(OC)CCCCCCCC=CCC=CCC=CCC
* Methyl Linoleate: O=C(OC)CCCCCCCC=CCC=CCCCCC
* Methyl oleate: O=C(OC)CCCCCCCC=CCCCCCCCC
Key result
Type:
log Pow
Partition coefficient:
ca. 6.7
Remarks on result:
other: Mixture
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
>= 6.34 - <= 6.96
Remarks on result:
other: Methyl Linolenate
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
>= 6.92 - <= 7.64
Remarks on result:
other: Methyl linoleate
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
>= 7.49 - <= 8.16
Remarks on result:
other: Methyl oleate
Remarks:
QSAR predicted value
Conclusions:
The n-octanol water partition coefficient predicted for the mixture of Methyl linolenate, Methyl linoleate and Methyl oleate was calculated as 6.7.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
6.7

Additional information