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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting 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:
QSAR prediction: migrated from IUCLID 5.6

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

Test guideline
Qualifier:
no guideline followed
Deviations:
not applicable
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

Reference
Name:
Unnamed
Type:
Constituent
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:
2.169
Temp.:
20 °C
pH:
7
Remarks on result:
other: Standard conditions assumed
Details on results:
The partition coefficient of lithium myristate is estimated by QSAR to give a log Pow of 2.1690. However, as the substance is considered to be an “ion pair”, the value was estimated on the basis of the ionised fatty acid only rather than the salts. The partition coefficient values for the salt therefore could not be determined.

Applicant's summary and conclusion

Conclusions:
The partition coefficient of lithium myristate is estimated to give a log Kow of 2.1690.
Executive summary:

The partition coefficient of lithium myristate was estimated using a QSAR model (KOWWIN v1.67 in EPISuite v4.00, US EPA 2009), following the Atom/Fragment Contribution method. Lithium salts of monocarboxylic acids C14-C22 are considered by KOWWIN to be “ion pairs” and as such, KOWWIN only provides estimates for the ionised acids rather than the fatty acid salts themselves.