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Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, limitations in design and/or reporting but otherwise adequate for assessment.
Justification for type of information:
See QPRF

Data source

Reference
Reference Type:
other: QSAR
Title:
KOWWIN v1.67
Author:
United States Environmental Protection Agency
Year:
2009
Bibliographic source:
Estimation Programs Interface (EPI) Suite, v4.00 developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)

Materials and methods

Principles of method if other than guideline:
The partition coefficient was estimated using EPISuite v4.0 (US EPA 2009) using KOWWIN v1.67. KOWWIN uses a "fragment constant" methodology in which a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. The predictive accuracy of KOWWIN has been tested on an external validation dataset of 10,946 compounds with a diverse selection of chemical structures. Currently there is no universally accepted definition of model domain, though property estimates are potentially less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or compounds with more of a given fragment than the maximum for all training set compounds. When interpreting results, it should also be considered whether a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.
GLP compliance:
not specified
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Calcium myristate
EC Number:
239-328-6
EC Name:
Calcium myristate
Cas Number:
15284-51-2
Molecular formula:
C14H27O2.1/2Ca
IUPAC Name:
calcium ditetradecanoate
Test material form:
not specified
Details on test material:
No data reported

Study design

Analytical method:
not specified

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
10.41
Temp.:
20 °C
pH:
7
Remarks on result:
other: Standard conditions assumed
Details on results:
The partition coefficient of calcium myristate is estimated by QSAR to give a log Pow of 10.41.

Applicant's summary and conclusion

Conclusions:
The partition coefficient of calcium myristate is estimated to give a log Kow of 10.41.
Executive summary:

The partition coefficient of calcium myristate was estimated using a QSAR model (KOWWIN v1.67 in EPISuite v4.00, US EPA 2009), following the Atom/Fragment Contribution method.