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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:
12 June 2012 to 15 November 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study conducted to GLP in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.
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)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
> 3 160 000
Temp.:
20 °C
pH:
>= 2.6 - <= 2.7
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
20 °C
pH:
>= 2.6 - <= 2.7
Details on results:
PRELIMINARY ESTIMATE
Approximate solubility in n-octanol: ≥49.9 % w/w
Approximate solubility in water: <1.05 x 10^-4 % w/w
Approximate Pow: >4.75 x 10^5
Log10 Pow: >5.68

Table 1: Retention Times of the Dead Time

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

1.611

1.613

1.612

Table 2: Retention Times, Capacity Factors and Log10 Pow Values for the References Standards

Standard

Retention Time (mins)

Mean Retention Time (mins)

Capacity Factor (k')

Log10 k'

Log10 Pow

Injection 1

Injection 2

Benzene

2.909

2.897

2.903

0.801

-0.0964

2.1

Toluene

3.646

3.624

3.635

1.255

0.0986

2.7

Naphthalene

4.165

4.131

4.148

1.573

0.197

3.6

Phenanthrene

6.414

6.346

6.380

2.958

0.471

4.5

Triphenylamine

14.403

14.335

14.369

7.914

0.898

5.7

DDT

21.388

21.448

21.418

12.287

1.09

6.5

Table 3: Retention Times, Capacity Factor and Log10 Pow of Sample

Injection

Mean Retention Time (mins)

Capacity Factor (k')

Log10 k'

Log10 Pow

1

30.073

>12.287

>1.09

>6.5

2

30.060

>12.287

>1.09

>6.5

 

Conclusions:
Under the conditions of the study, the partition coefficient of the test material was determined to be greater than 3.16 x 10⁶. The log10 Pow was determined to be >6.5.
Executive summary:

The partition coefficient of the test material was determined in accordance with standardised guidelines OECD 117 and EU Method A.8 using the HPLC method. Under the conditions of the study, the partition coefficient of the test material was determined to be greater than 3.16 x 10⁶ while the log10 Pow was determined to be greater than 6.5.

Description of key information

Log Pow = >3.16 x 10⁶, Log10 Pow = >6.5, OECD 117, EU Method A.8, Fox 2012

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5

Additional information

The partition coefficient of the test material was determined in accordance with standardised guidelines OECD 117 and EU Method A.8 using the HPLC method. Under the conditions of the study, the partition coefficient of the test material was determined to be greater than 3.16 x 10⁶ while the log10 Pow was determined to be greater than 6.5. The study was conducted to GLP and was reported to a high standard. The study was assigned a reliability score of 1 in accordance with the criteria of Klimisch (1997) and was considered suitable as an accurate reflection of the test material.