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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:
From 2016-11-01 to 2016-11-02
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)
Version / remarks:
2004
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:
4.78
Temp.:
23 °C
Remarks on result:
other: No pH value was measured as the test item does not have functional groups with influence the result of the test.
Details on results:
Validity criteria were assessed and all were met.

The results of the reference items were as follows:

Reference item

Log Pow

1stcalibration

2ndcalibration

tR1(min)

k

Log k

tR2(min)

k

Log k

Allyl phenyl ether

2.9

2.885

4.41

0.645

2.901

4.44

0.648

Ethylbenzene

3.2

3.962

6.43

0.808

3.990

6.49

0.81

Isopropylbenzene

3.7

5.111

8.59

0.934

5.146

8.65

0.937

n-Butylbenzene

4.6

8.295

14.6

1.16

8.357

14.7

1.17

Fluoranthene

5.1

9.845

17.5

1.24

9.904

17.6

1.25

Triphenylamine

5.7

13.759

24.8

1.39

13.862

25.0

1.40

DDT

6.5

19.914

36.4

1.56

19.558

35.7

1.55

Both calibrations had a R value > 0.9.

Two individual log Pow values were derived under consideration of the first and second calibration.

Replicate

tR(min)

k

Log k

Log Pow (1stcalibration)

Log Pow (2ndcalibration)

1

2

8.364

8.366

14.7

14.7

1.17

1.17

4.79 ± 0.06

4.78 ± 0.07

Mean

8.365

14.7

1.17

4.78

Conclusions:
The partition coefficient log Pow of the test item was determined to be 4.78 at 23.0°C.
Executive summary:

In the current study the partition coefficient (n-octanol/water) of the test item was determined according to OECD Guideline 117 (2004). The test was performed with a concentration of 20 mg/L of the test item in 65% acetonitrile : 35% HPLC water. Samples were analysed via HPLC on a C18 column with diode array detection. Calibration was performed using several reference items with known log Pow values. The reference items were measured twice, once before and once after the measurement of the test item. The void time of the HPLC system was determined with sodium nitrate.

The validity criteria were reached.

Two individual log Pow values for the test item were derived (first and second calibration). Finally, a mean value was calculated from these individual log Pow values. The partition coefficient log Pow was determined to be 4.78 at 23.0°C.

Description of key information

Log Kow = 4.78 at 23.0 °C (OECD 117, HPLC method)

Key value for chemical safety assessment

Log Kow (Log Pow):
4.78
at the temperature of:
23 °C

Additional information

Two individual log Pow values for the test item were derived under consideration of the first and second calibration. The mean value was calculated from these individual log Pow values and determined to be 4.78 at 23.0°C.