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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
according to
Guideline:
other:
Version / remarks:
Estimation performed by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan, 1993 — 2000.
Principles of method if other than guideline:
The estimation was performed by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan, 1993 — 2000. The software was validated with reference substances which had one, more, or similar functional groups present in the test material.
GLP compliance:
yes (incl. certificate)
Type of method:
estimation method (solubility ratio)
Type:
log Pow
Partition coefficient:
-1.65
Temp.:
20 °C
pH:
7
Details on results:
Test Material
The computer-based estimate of the test material gave a log10 partition coefficient of -1.65. The test material was inputted into the software with an additional sodium atom to represent the correct charge and ionisation state of the test material. This is commonly used and recommended by the software.

Validation

The validation data is shown in the following table

Chemical name

CAS No.

Known log POW

KOWWIN value

Dodecanoic acid

143-07-7

4.60

4.9978

Propyl laurate

3681-78-5

6.11

6.2663

n-Heptane

142-82-5

4.66

3.7791

N,N-DimethyEacetamide

-0.77

-0.4850

Butanoic acid, sodiu.m salt

156-54-7

-3.20

-2.7420

Octadecanoic acid

 

8.23

79444

Conclusions:
The partition coefficient was estimated by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan 1993 - 2000. The result for the test material was log10 POW -1.65.
Executive summary:

The partition coefficient was estimated by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan 1993 - 2000. The result for the test material was log10 POW -1.65.

Description of key information

The partition coefficient was estimated by fragment constant methodology using specialist chemical estimation software, KOWWIN, version 1.67, Syracuse Research Corporation, William Meylan 1993 - 2000. The result for the test material was log10 POW -1.65.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.65
at the temperature of:
20 °C

Additional information