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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:
2018
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:
QSAR prediction
Reason / purpose:
reference to same study
Qualifier:
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
Deviations:
no
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:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
100% purity
Analytical method:
other: Qsar calculation
Key result
Type:
log Pow
Partition coefficient:
8.64
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 Neopentyl Glycol Dipelargonate lies well within the MW range of the training set.

Conclusions:
log Pow = 8.64
Executive summary:

The log Kow of Neopentyl Glycol Dipelargonate was estimated to be 8.64.

Log Kow of Neopentyl Glycol Dipelargonate

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

Neopentyl Glycol Dipelargonate

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

8.64 at 25 °C

Key value for chemical safety assessment

Log Kow (Log Pow):
8.64
at the temperature of:
25 °C

Additional information