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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:
June 2000
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 4.7
Temp.:
25 °C
pH:
ca. 7
Details on results:
The pH of the test solution was not measured. However, as the test substance is no acid/base and barely soluble, the substance has no influence on the pH. The pH of the HPLC solvents Acetonitrile and water are about pH7.

Determination of the dead time t0

 

Ketone

n

tR (min)
1. Injection

tR(min)
2. Injection

tR (min)
Mean

2-Butanone

4

1.451

1.451

1.4510

2-Pentanone

5

1.583

1.582

1.5825

2-Hexanone

6

1.765

1.765

1.7650

2-Heptanone

7

2.034

2.034

2.0340

2-Octanone

8

2.426

2.426

2.4260

2-Nonanone

9

3.006

3.005

3.0055

2-Decanone

10

3.850

3.849

3.8495

2-Undecanone

11

5.106

5.104

5.1050

2-Dodecanone

12

6.939

6.935

6.9370

2-Tridecanone

13

9.621

9.615

9.6180

 

Calibration data (* from OECD guideline 117, adopted March 1989)

Calibration substance ' -j

1. inj

(min)

2. Inj

(min)

Mean

tR

(min)

k

logk

log Pow

Butan-2-one

1.451

" 1.453

1.452

0.2264

-0.6452

0.3

Acetanilide

1.377

1.376

1.377

0.1626

-0.7889

1.0

Cinnamic alcohol

1.522

1.520

1.521

0.2846

-0.5457

1.9

2,6-Dichlorobenzonitrile

2.083

2.083

2.083

0.7593

-0.1196

2.6

Allylphenylether

2.404

2.405

2.405

1.0308

0.0132

2.9

Benzophenone

2.388

2.389

2.389

1.0173

0.0075

3.2

Isopropylbenzene

3.555

3.555

3.555

2.0025

0.3016

3.7

Diphenylether

3.266

3.266

3.266

1.7584

0.2451

4.2

Fluoranthene

4.942

4.943

4.943

3.1744

0.5017

4.7

 

Log Pow of the test substance

Test Substance

1. Inj.
(min)

2. Inj.

(min)

Mean

(min)

k’.

log k

log Pow

 

75.83

75.85

75.84

63.0524

1.7997

8.6

 

Conclusions:
The log Pow of the test item was determined to be above 4.7 and estimated to be logPow 8.6 (highest calibration standard) (reference 4.7 -1).
Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard (logPow 4.7) and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be above 4.7 and estimated to be logPow 8.6.

Description of key information

The log Pow of the test item was determined to be above 4.7 and estimated to be logPow 8.6 (highest calibration standard) (reference 4.7 -1).

Key value for chemical safety assessment

Log Kow (Log Pow):
8.6
at the temperature of:
20 °C

Additional information

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard (logPow 4.7) and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be above 4.7 and estimated to be logPow 8.6.