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Partition coefficient

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partition coefficient
Type of information:
Adequacy of study:
key study
Study period:
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:
QSAR prediction
Reason / purpose for cross-reference:
reference to same study
according to guideline
other: Meylan, W.M. and P.W. Howard. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83 - 92, 1995
Principles of method if other than guideline:
The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.
GLP compliance:
Type of method:
calculation method (fragments)
Partition coefficient type:
Specific details on test material used for the study:
Purity not applicable for Qsar evaluations
Analytical method:
other: Qsar calculation
Key result
log Pow
Partition coefficient:
Remarks on result:
other: The QSAR is valid for ambient temperatures and a neutral pH

The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.

The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.

Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.

The molecular weight of Tripelargonin lies well within the MW range of the training set.

log Pow = 10.68
Executive summary:

The log Kow of Tripelargonin was estimated to be 10.68.

Log Kow of Tripelargonin

was estimated using a well defined QSAR, based on an elaborate training database and validation database.


lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Description of key information

10.68 at 25 °C

Key value for chemical safety assessment

Log Kow (Log Pow):
at the temperature of:
25 °C

Additional information