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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:
25 September 2018 to 23 October 2018
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
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EC Guideline A.24.: Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.
Version / remarks:
2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
1996
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
liquid chromatography
Key result
Type:
Pow
Partition coefficient:
6 800
pH:
7
Remarks on result:
other: Peak 1. Temperature not specified.
Key result
Type:
log Pow
Partition coefficient:
3.8
pH:
7
Remarks on result:
other: Peak 1. Temperature not specified.
Key result
Type:
Pow
Partition coefficient:
8 700
pH:
7
Remarks on result:
other: Peak 2. Temperature not specified.
Key result
Type:
log Pow
Partition coefficient:
3.9
pH:
7
Remarks on result:
other: Peak 2. Temperature not specified
Details on results:
Calculation Method
- Pow Calculation: The Pow of the test material was calculated to be 1.1 x 10^3 (log Pow 3.0) using the Rekker calculation method.
- pKa Values: No pKa values for basic and acidic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.

HPLC Method
- In the chromatogram of the test solution, one major peak and a smaller test material peak were observed.
- The equation of the regression line was: log k’ = 0.335 x log Pow – 0.829 (r = 0.995, n = 16).

Table 1: Pow of the Test Material

Substance

Retention Time (min)

log Pow

Pow

Peak Area (%)

tr,1

tr,2

Mean

Formamide (t0)

0.623

0.625

0.624

-

-

-

Benzylalcohol

0.805

0.806

-

1.1

-

-

Nitrobenzene

0.990

0.989

1.9

Toluene

1.565

1.560

2.7

1,4-Dichlorobenzene

2.028

2.018

3.4

Biphenyl

2.718

2.700

4.0

Dibenzyl

4.541

4.492

4.8

Triphenylamine

8.418

8.315

5.7

4,4’-DDT

12.444

12.291

6.5

Test Material- Peak 1

2.407

2.395

2.401

3.8

6.8 x10^3

3.8

Test Material- Peak 2

2.560

2.546

2.553

3.9

8.7 x10^3

96

 

Conclusions:
Under the conditions of this study, the log Pow of the main component of the test material was 3.9.
Executive summary:

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.24 and OPPTS 830.7570, under GLP conditions.

The Pow of the test material was calculated to be 1.1 x 10^3 (log Pow 3.0) using the Rekker calculation method. No pKa values for basic and acidic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.

The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test material. The Pow values of the test material at neutral pH were 6.8 x10^3 (Peak 1) and 8.7 x10^3 (Peak 2) and the and log Pow values of the test material at neutral pH were 3.8 (Peak 1) and 3.9 (Peak 2).

Under the conditions of this study, the log Pow of the main component of the test material was 3.9.

Description of key information

Under the conditions of this study, the log Pow of the main component of the test material was 3.9.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.9

Additional information

The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.24 and OPPTS 830.7570, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

The Pow of the test material was calculated to be 1.1 x 10^3 (log Pow 3.0) using the Rekker calculation method. No pKa values for basic and acidic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.

The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test material. The Pow values of the test material at neutral pH were 6.8 x10^3 (Peak 1) and 8.7 x10^3 (Peak 2) and the and log Pow values of the test material at neutral pH were 3.8 (Peak 1) and 3.9 (Peak 2).

Under the conditions of this study, the log Pow of the main component of the test material was 3.9.