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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
From October 2009 to March 2010
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:
The test substance falls within the applicability domain of the (Q)SAR method.
Principles of method if other than guideline:
The partition coefficient was estimated using the KOWWIN program (v 1.67) from EPI SUITE v 4.0
GLP compliance:
yes (incl. certificate)
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 3.77
Remarks on result:
other: (weighted average)
Details on results:
Weighted mean Log Kow (estimated by KOWWIN v 1.67) = 3.77 (The individual log Kow values of components ranged from -1.20 to 6.61).



Table 1.Calculations of partition coefficient for Amides, coco, N-(2-hydroxypropyl)

 Component

Molecular

weight

(Mi, g/mol)

%

(w/w*)

Mass

fraction

(mi)

Mole fraction (xi)

Calculated

partition

coefficient

(logKow)i

(Logkow)i×xi

Amide C8

201.31

8.07

0.081

0.10

1.6943

0.18

Amide C10

229.37

7.06

0.072

0.08

2.6765

0.21

Amide C12

257.42

46.41

0.464

0.47

3.6587

1.71

Amide C14

285.47

18.87

0.189

0.17

4.6409

0.80

Amide C16

313.53

9.48

0.095

0.08

5.6231

0.44

Amide C18

341.58

2.32

0.023

0.02

6.6053

0.12

Amide C18’

339.57

4.74

0.047

0.04

6.3903

0.23

Amide C18’’

337.55

2.32

0.023

0.02

6.1753

0.11

amine

75.11

0.75

0.008

0.03

-1.1946

-0.03

Log Kow (calculated as a weighted mean of the individual

components of the test item)

3.77

*The % of the individual constituents of the test compound is based on the waterless material.

Conclusions:
The weighted average partition coefficient (log Kow) was found to be 3.77.
Executive summary:

For substances with surfactant properties, the octanol/water partition coefficient cannot be determined using standard methods. Therefore, the partition coefficient of the test substance was estimated with the KOWWIN program v 1.67 of EPI SUITE v 4.0. KOWWIN uses the "fragment constant" methodology where a molecular 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 Kow estimate. Initially, the partition coefficients and molecular weights of the individual constituents were calculated. The overall log Kow of the test substance was then calculated on a weighted average basis using the mole fractions of the constituents. The weighted average log Kow was found to be 3.77 (Zielinski, 2010).

Description of key information

The partition coefficient was estimated using the KOWWIN v 1.67 program of EPI SUITE v 4.0 (fragment constant methodology) (Zieliński, 2010).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.77
at the temperature of:
20 °C

Additional information