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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
09 April 2018 to 13 April 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
yes
Remarks:
Please refer to "Principles of method if other than guideline" for further information
Qualifier:
according to
Guideline:
other: EU Method A.24 (Partition Coefficient (n-octanol/water), High Performance Chromatography Method)
Version / remarks:
2016
Deviations:
yes
Remarks:
Please refer to "Principles of method if other than guideline" for further information
Principles of method if other than guideline:
The following deviations were recorded:
- The reference item of acetophenone was used after the expiry date of 31 March 2018 without any consequence.
- Due to an aberrant result, the reference item of aniline was not used for the calibration curve. The calibration curve was validated using five references instead of six as described in the OECD Guideline No. 117 (2004).
- The mobile phase used during the analytical method was different of the mixed solution used for the preparations: water/acetonitrile 65/35 instead of water/acetonitrile 50/50.

These deviations were not considered to have affected the quality or the interpretation of the results obtained.

GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
Preparation of the test material solution: ca 0.2 g of test material was weighed (to the nearest 0.01 mg) into a 100 mL volumetric flask, a volume of 50 mL of acetonitrile was added and the volume was made up with water.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.8
Temp.:
26.6 °C
Remarks on result:
other: no information on pH provided

Table 1: First run

Products

Mean Retention Time (min)

Value of the Capacity factor k

Value of Log (k)

Theorical value of Log (Pow)

2-butanone

4.327

1.0257

0.0110

0.3

4-acetylpyridine

4.899

1.2935

0.1118

0.5

Acetophenone

11.392

4.3333

0.6368

1.7

Methyl benzoate

19.659

8.2037

0.9140

2.1

Benzophenone

57.563

25.9490

1.4141

3.2

Mean t0 = 2.136 min

Using the Capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:

 

Log Pow = 2.0569 x log (k) + 0.2898 (r = 0.9986)

Test material

Retention Time (min)

Value of the Capacity factor k

Value of Log (k)

Value of
Log (Pow)

5.903

1.7636

0.2464

0.8

Table 2: Second run

Products

Mean Retention Time (min)

Value of the Capacity factor k

Value of Log (k)

Theorical value of Log (Pow)

2-butanone

4.407

1.0632

0.0266

0.3

4-acetylpyridine

4.987

1.3347

0.1254

0.5

Acetophenone

11.610

4.4354

0.6469

1.7

Methyl benzoate

20.007

8.3666

0.9225

2.1

Benzophenone

58.578

26.4242

1.4220

3.2

Mean t0 = 2.136 min

Using the Capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:

 

Log Pow = 2.0681 x log (k) + 0.2598 (r = 0.9986)

Test material

Retention Time (min)

Value of the Capacity factor k

Value of Log (k)

Value of
Log (Pow)

5.895

1.7598

0.2455

0.8

Conclusions:
Under the conditions of the study the n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.
Executive summary:

The n-octanol/water partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions.

Under the conditions of the study the n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.

Description of key information

The n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.8
at the temperature of:
26.6 °C

Additional information

The n-octanol/water partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

Under the conditions of the study the n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.