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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
30 April 2013 - 02 May 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.74
Temp.:
25 °C
Remarks on result:
other: ± 0.01 (the pH was not reported)
Details on results:
The three calibration series and three test material series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.
The capacity factors (k’) were calculated from the dead time and retention times of the reference substances. The log k’ data of the reference substances were plotted against their log Pow values. The resulting calibration curve and the respective data are given in Figure 1 and Table 1, respectively. The equation of the curve fitted to the calibration points is as follows:
log k` = 0.276 × log Pow - 0.661 (Rsq = 0.991)

Table 1: Measured and Calculated Data of the Test Material and Reference Substances

Chemical Name

Log Pow (OECD 117)

Retention Time (min)

Log k’ (Calculated)

Repeatability ∆ log Pow log unit

Accuracy log unit

Log Pow (Calculated)

Thiourea

-

2.15

For determination of dead time, t0

2.15

2.14

2.15

2.15

2.15

Mean

2.15

CV%

0.2

Acetophenone

1.7

3.35

-0.252

0.01

0.2

1.5

3.35

-0.252

1.5

3.35

-0.252

1.5

3.35

-0.252

1.5

3.36

-0.249

1.5

3.36

-0.249

1.5

Mean

3.35

-0.251

1.5

CV%

0.2

-

-

Methyl Benzoate

2.1

4.02

-0.060

0.03

0.1

2.2

4.02

-0.060

2.2

4.01

-0.062

2.2

4.01

-0.062

2.2

4.03

-0.058

2.2

4.00

-0.065

2.2

Mean

4.02

-0.061

2.2

CV%

0.3

-

-

Ethyl Benzoate

2.6

4.97

0.118

0.02

0.2

2.8

4.96

0.117

2.8

4.96

0.117

2.8

4.98

0.120

2.8

4.95

0.115

2.8

4.98

0.120

2.8

Mean

4.97

0.118

2.8

CV%

0.2

-

-

Benzophenone

3.2

5.38

0.177

0.01

0.2

3.0

5.38

0.177

3.0

5.39

0.179

3.0

5.38

0.177

3.0

5.39

0.179

3.0

5.41

0.181

3.1

Mean

5.39

0.178

3.0

CV%

0.2

-

-

Naphthalene

3.6

7.09

0.362

0.02

0.1

3.7

7.09

0.362

3.7

7.08

0.361

3.7

7.12

0.364

3.7

7.09

0.362

3.7

7.05

0.358

3.7

Mean

7.09

0.361

3.7

CV%

0.3

-

-

DDT

6.5

30.72

0.124

0.04

0.0

6.5

30.71

0.124

6.5

30.26

0.117

6.4

30.47

0.120

6.5

30.28

0.117

6.4

29.95

0.112

6.4

Mean

30.40

0.119

6.5

CV%

1.0

-

-

Test Material

-

7.21

0.372

0.02

-

3.75

7.22

0.373

3.75

7.17

0.369

3.74

7.19

0.370

3.74

7.17

0.369

3.74

7.17

0.370

3.74

Mean

7.19

0.370

3.74

CV%

0.3

-

-

 

Conclusions:
Under the conditions of the test, the octanol/water partition coefficient was determined to be 3.74 ± 0.01 at 25 °C.
Executive summary:

The octanol/water partition coefficient of the test material was determined in a GLP study conducted in accordance with the standardised guidelines OECD 117 and EU Method A. 8, using the HPLC method.

Three series of the six reference solutions were measured with two parallel injections, each. The retention times were determined. The three calibration series and three test material series were measured alternately.

For the determination of t0 (t0 = retention time of the unretarded component) thiourea solution was injected three times.

The log Pow for test material was calculated based on the calibration data obtained with the six reference substances.

Under the conditions of the test, the octanol/water partition coefficient was determined to be 3.74 ± 0.01 at 25 °C.

Description of key information

Log Pow 3.74 ± 0.01 at 25 °C, OECD 117, EU Method A.8, Sárvári 2013b.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.74
at the temperature of:
25 °C

Additional information

In the key study (Sárvári, 2013b) the octanol/water partition coefficient of the test material was determined in a GLP study conducted in accordance with the standardised guidelines OECD 117 and EU Method A. 8, using the HPLC method.

Three series of the six reference solutions were measured with two parallel injections, each. The retention times were determined. The three calibration series and three test material series were measured alternately.

For the determination of t0 (t0 = retention time of the unretarded component) thiourea solution was injected three times.

The log Pow for test material was calculated based on the calibration data obtained with the six reference substances.

Under the conditions of the test, the octanol/water partition coefficient was determined to be 3.74 ± 0.01 at 25 °C.