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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:
07 June 2018 to 10 July 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study was conducted in accordance with international guidelines and in accordance with GLP
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Date of Inspection: 18 July 2017 - 20 July 2017 Date on Certfiicate: 28 November 2017
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.89
Temp.:
30 °C
pH:
6.3

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10Pow values for the reference standard are shown in the following tables:

Table 2

Dead Time

Retention time (mins)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

1.645

1.645

1.645

Table 3

Standard

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Injection 1

Injection 2

Mean

 

 

2-Butanone

2.246

2.246

2.246

0.366

-0.437

0.3

Aniline

2.683

2.686

2.684

0.632

-0.199

0.9

Benzyl alcohol

3.083

3.086

3.085

0.875

-5.78 x 10-2

1.1

Benzene

8.316

8.321

8.319

4.058

0.608

2.1

Toluene

16.009

16.002

16.006

8.731

0.941

2.7

Naphthalene

29.619

29.583

29.601

16.996

1.23

3.6

The equation for the calibration curve from which the sample results were taken from is y = 0.5403x - 0.6159 ( R2= 0.9851).

Partition coefficient of Sample

The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table

Table 4

Injection

Retention time (mins)

Capacity factor (k’)

Log10k’

Log10Pow

Mean Log10Pow

Partition coefficient

1

5.810

2.53

0.404

1.89

1.89

76.8

2

5.798

2.53

0.402

1.88

Conclusions:
The partition coefficient of the test item has been determined to be 76.8 , log10 Pow 1.89.
Executive summary:

The partition coefficient of the test item has been determined to be 76.8, log10 Pow 1.89 using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004 and Method 830.7570 of the OSCPP Guidelines.

Description of key information

The partition coefficient of the test item has been determined to be 76.8, log10 Pow 1.89.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.89
at the temperature of:
30 °C

Additional information

The partition coefficient of the test item has been determined to be 76.8, log10 Pow 1.89, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 330/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004 and Method 830.7570 of the OSCPP Guidelines.