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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
18 Jan-28 June 1991
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Also according to GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
1984
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 4.49
Temp.:
21 °C
pH:
> 5.28 - < 5.98

Results:

Test

Concentrations of test substance in organic phase (μg/mL)

Concentration of test substance in aqueous phase (μg/mL)

P

Mean P for each test

Mean P for all determinations

Log P

1

1543.1

<0.050475

>30572

>30526

>31094

>4.49

2

1538.4

<0.050475

>30479

>4.48

3

1546.2

<0.050475

>30633

>31531

>4.49

4

1636.8

<0.050475

>32428

>4.51

5

1615.5

<0.050475

>32006

>31226

>4.51

6

1536.7

<0.050475

>30445

>4.48

Test

Concentrations of test substance in octanol stock solution (μg/mL)

Volume of stock solution (mL)

Test substance used in test (μg)

Content organic phase (μg)

Content aqueous phase (μg)

Total μg found

% recovery

1

1503.7

10

15037

15431

<5.0475

15431

102.6

2

1503.7

10

15037

15384

<5.0475

15384

102.3

3

1503.7

20

30074

30925

<5.0475

30925

102.8

4

1503.7

20

30074

32736

<5.0475

32736

108.9

5

1503.7

40

60148

64619

<5.0475

64619

107.4

6

1503.7

40

60148

61468

<5.0475

61468

102.2

Conclusions:
The Log Pow of the test item is > 4.49.
Executive summary:

The n-octanol/water partition coefficient of the test item was determined according to OECD test guideline 107 in compliance with GLP. Using the shake flask method, the test material has been determined to have a Log Pow > 4.49.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
See attached justification
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Analytical method:
other: not applicable
Type:
log Pow
Partition coefficient:
6.49
Remarks on result:
other: temperature and pH not used in calculation

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Conclusions:
The Log Pow of the test material was estimated to be 6.49.
Executive summary:

The n-octanol/water partition coefficient of the test material was estimated using KOWWIN 1.68. Log Kow was estimated to be 6.49.

Description of key information

log Pow > 4.49 at 21 °C, pH = 5.28-5.98 (experimental)
log Pow = 6.49 (QSAR)

Key value for chemical safety assessment

Log Kow (Log Pow):
6.49
at the temperature of:
20 °C

Additional information

The partition coefficient of the substance was determined according to OECD Guideline 107 (1984; shake-flask method). Since only the lower limit value could be obtained, QSAR calculation was performed (KOWWIN v1.68). The calculated value lines up with the experimental result and it can be used for chemical safety assessment.