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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted to Good Laboratory Practice.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
> 60 900
Temp.:
40 °C
pH:
6.4
Type:
log Pow
Partition coefficient:
> 4.78
Temp.:
40 °C
pH:
6.4
Type:
Pow
Partition coefficient:
> 1 590 000
Temp.:
40 °C
pH:
6.4
Type:
log Pow
Partition coefficient:
> 6.2
Temp.:
40 °C
pH:
6.4
Details on results:
PRELIMINARY RESULTS:
Approximate solubility in n-octanol: >55.4% w/w
Approximate solubility in water: <0.00091% w/w
Approximate Pow: 60900
Log10 Pow: >4.78

DEFINITIVE TEST
Mean log10 Pow: >6.20
Partition coefficient: >1590000

Table 2: Retention times of thiourea

Dead time

Retention time (minutes)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

2.839

2.865

2.852

Table 3: Retention times, capacity factors and log10 Pow values for the reference substances

No.

Reference substance

Retention time (min)

Mean retention time (min)

Capacity factor (k)

log k value

log Pow value

Injection 1

Injection 2

1

Benzonitrile

3.972

3.967

3.970

0.392

-0.407

1.6

2

Benzene

6.038

6.028

6.033

1.12

0.0474

2.1

3

Toluene

8.030

8.017

8.024

1.81

0.258

2.7

4

Naphthalene

9.852

9.833

9.843

2.45

0.389

3.6

5

Phenanthrene

18.530

18.503

18.517

5.49

0.740

4.5

6

DDT

54.875

54.914

54.895

18.2

1.26

6.2

Table 4: Retention times, capacity factors and log10 Pow values of the test substance

Peak No.

Injection

Retention time (min)

Capacity factor (k)

log k value

log Pow value

1

1

71.990

>18.2

>1.26

>6.20

2

71.994

>18.2

>1.26

>6.20

2

1

77.100

>18.2

>1.26

>6.20

2

77.116

>18.2

>1.26

>6.20

3

1

85.159

>18.2

>1.26

>6.20

2

85.178

>18.2

>1.26

>6.20

Executive summary:

The partition coefficient of Cashew nutshell Extract, Decarboxylated, Distilled (Distilled Grade) was determined in an OECD 117 Partition Coefficient (n-octanol/water) High Performance Liquid Chromatography (HPLC) test. This study was conducted to Good Laboratory Practice.

A preliminary assessment of the partition coefficient was made based on the approximate solubilities of the test material in n-octanol and water. This was conducted by visual assessment. The log10 Pow was estimated to be >4.78

In the definitive test, test material (0.1128 g) was diluted to 100 ml with methanol. The dead time was determined by measuring the retention time of thiourea and a solution of reference standards was prepared in methanol. A calibration curve was constructed from the retention time data of thiourea and the reference substances and capacity factors (k) were calculated. The capacity factor of the test material was calculated and the log10 Pow determined with reference to the calibration curve.

The log10 Pow was calculated to be >6.20.

This study is classified acceptable and satisfies the guideline requirement for a partition coefficient study.

Description of key information

The partition coefficient of Cashew nutshell Extract, Decarboxylated, Distilled (Distilled Grade) was determined in an OECD 117 Partition Coefficient (n-octanol/water) High Performance Liquid Chromatography (HPLC) test. This study was conducted to Good Laboratory Practice.The log10Pow was calculated to be >6.20. This study is classified acceptable and satisfies the guideline requirement for a partition coefficient study.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.2

Additional information