Fatty acids, C16-22, lithium salts

Partition coefficient

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:

accepted calculation method

Justification for type of information:

See QPRF and QMRF
See IUCLID section 13 for read across justification

Cross-reference

Reason / purpose for cross-reference:

data waiving: supporting information

Data source

Reference

Reference Type:

other: QSAR

Title:

KOWWIN v1.68

Author:

United States Environmental Protection Agency

Year:

2012

Bibliographic source:

Estimation Programs Interface (EPI) Suite, v4.11 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

Principles of method if other than guideline:

The partition coefficient was estimated using EPISuite v4.11 (US EPA 2012) using KOWWIN v1.6. 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

Test material information

Constituent 1

Reference substance name:

Lithium oleate

EC Number:

230-960-8

EC Name:

Lithium oleate

Cas Number:

7384-22-7

Molecular formula:

C18H34O2.Li

IUPAC Name:

lithium octadec-9-enoate

Study design

Analytical method:

not specified

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

3.918

Temp.:

20 °C

pH:

7

Remarks on result:

other: Standard conditions assumed

Details on results:

The partition coefficient of lithium oleate is estimated by QSAR to give a log Pow of 3.9184. 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.

Applicant's summary and conclusion

Conclusions:

Lithium isooctadecanoate is estimated to have a log Kow of 3.9184

Executive summary:

The partition coefficient of lithium oleate was estimated using a QSAR model (KOWWIN v1.68 in EPISuite v4.11, US EPA 2012), following the Atom/Fragment Contribution method. KOWWIN provides estimates for the ionised acid rather than lithium oleate.