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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:
19 July 2016 to 16 March 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same 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 - HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
pH:
10
Key result
Type:
Pow
Partition coefficient:
1 500
Temp.:
25 °C
pH:
10
Details on results:
A calibration plot of log10 k’ versus log10 Pow was constructed for the reference standards, the logarithm of the capacity factor for the test material was then calculated and the log10 Pow value was determined by interpolation.

Table 2: HPLC Determination of Log10 Pow for the test material

Sample

Component

tr (minutes)

k’

log10 k’

log10 Pow

 

Standard Run A (t0 = 1.362 minutes)

Acetanilide

1.587

0.165

-0.782

1.0

Nitrobenzene

2.124

0.559

-0.252

1.9

Ethylbenzoate

2.735

1.008

0.003

2.6

Bromobenzene

3.258

1.392

0.144

3.0

Benzylbenzoate

3.670

1.695

0.229

4.0

DDT

11.816

7.675

0.885

6.2

Sample A (t0 = 1.364 minutes)

Test material

2.907

1.131

0.054

3.2

Sample B (t0 = 1.362 minutes)

Test material

2.905

1.133

0.054

3.2

 

Standard Run B (t0 = 1.363 minutes)

Acetanilide

1.587

0.164

-0.784

1.0

Nitrobenzene

2.125

0.559

-0.253

1.9

Ethylbenzoate

2.737

1.008

0.003

2.6

Bromobenzene

3.261

1.393

0.144

3.0

Benzylbenzoate

3.672

1.694

0.229

4.0

DDT

11.782

7.644

0.883

6.2

Linear regression (based on mean of standard runs A and B): log10 Pow = 3.20 log10 k’ + 3.00

Conclusions:
Under the conditions of this study, the test material was determined to have a log10 Pow value of 3.2 (equivalent to a Pow value of 1500).
Executive summary:

The partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.8 under GLP conditions using high performance liquid chromatography.

In order to correlate the measured capacity factor (k’) of the test material with its Pow, six reference materials were selected from a list of recommended compounds. These reference compounds were selected to have log10 Pow values between 1.0 and 6.2. A solution of test material (approximately 16 mg/L in HPLC mobile phase, and also containing internal deadtime standard) was prepared and chromatographed in duplicate, bracketed by samples of the reference mixture. As the test material contains an amine functional group, the test was conducted using mobile phase buffered at pH 10. The column temperature was 25 °C.

Under the conditions of this study the test material was found to have a log10 Pow value of 3.2 (equivalent to a Pow value of 1500).

Description of key information

Under the conditions of this study the test material was found to have a log10 Pow value of 3.2 (equivalent to a Pow value of 1500).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.2
at the temperature of:
25 °C

Additional information

The partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.8 under GLP conditions using high performance liquid chromatography. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

In order to correlate the measured capacity factor (k’) of the test material with its Pow, six reference materials were selected from a list of recommended compounds. These reference compounds were selected to have log10 Pow values between 1.0 and 6.2. A solution of test material (approximately 16 mg/L in HPLC mobile phase, and also containing internal deadtime standard) was prepared and chromatographed in duplicate, bracketed by samples of the reference mixture. As the test material contains an amine functional group, the test was conducted using mobile phase buffered at pH 10. The column temperature was 25 °C.

Under the conditions of this study the test material was found to have a log10 Pow value of 3.2 (equivalent to a Pow value of 1500).