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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:
11 May 2017
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)
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
GLP compliance:
yes (incl. certificate)
Remarks:
Staatliches Gewerbeaufsichtsamt Hildesheim, Germany
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.58
Temp.:
23 °C
Remarks on result:
other: see "Remarks"
Remarks:
The mobile phase is neutral, the test item does not have functional groups able to influence the pH value of the mobile phase.

Temperature

The column temperature was measured by a data logger with an interval of 2 minutes.

The mean temperature was inside the range of 20 - 25 °C ± 1 °C during the course of the study.

 

Signal-to-Noise

The signal-to-noise ratio for the void time marker, reference items and the test item was > 3.

 

Determination of the Void Time

A HPLC void time of 0.671 minutes (average) was determined by threefold injection of a solution of 5 mg/L Sodium nitrate.

 

Calibration

The retention time data of the reference items used for calibration are given in the following table.

 

Reference item

Log POW

1st Calibration

2nd Calibration

tR1

[min]

k

log k

tR2

[min]

k

log k

4-Acetylpyridine

0.5

1.926

1.87

0.272

1.920

1.86

0.270

Acetanilide

1.0

2.668

2.98

0.474

2.654

2.96

0.471

Benzonitrile

1.6

4.828

6.20

0.792

4.826

6.19

0.792

Acetophenone

1.7

5.577

7.31

0.864

5.651

7.42

0.870

Nitrobenzene

1.9

7.981

10.9

1.04

8.165

11.2

1.05

Methyl benzoate

2.1

12.177

17.1

1.23

12.385

17.5

1.24

Toluene

2.7

26.014

37.8

1.58

26.117

37.9

1.58

tR1: Retention time 1. Injection

tR2: Retention time 2. Injection

k: Capacity factor reference item

Log POW: Decadic logarithm of the Partition Coefficient (n-octanol / water)

 

The correlation coefficient (r) for both calibrations was > 0.9.

 

 

Results of Test Item Analysis

Two individual Log POW values were derived under consideration of the first and second calibration and a mean value was calculated from these individual Log POW values. The results are summarized in the following table.

 

 

tR

[min]

k

log k

Log POW

1st Calibration

2nd Calibration

5.500

7.20

0.857

1.59 ± 0.04

1.48 to 1.69 (95% CI)

1.58 ± 0.04

1.48 to 1.68 (95% CI)

5.495

7.19

0.857

Mean

5.498

7.20

0.857

1.58

tR: Retention time

k: Capacity factor test item

POW: Partition Coefficient (n-octanol / water)

CI: Confidence Interval

 

Conclusions

Two individual Log POW values were derived under consideration of the first and second calibration and a mean value was calculated from these individual Log POW values. The mean column temperature was determined to be 23.0 °C during the course of the study.

The Log POW of the test item was determined to be 1.58.

Conclusions:
A log Kow of 1.58 at 23 °C was determined for the test substance according to OECD 117.

Description of key information

Log Kow: 1.58 at 23 °C (OECD 117, HPLC Method)

Key value for chemical safety assessment

Log Kow (Log Pow):
1.58
at the temperature of:
23 °C

Additional information