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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:
between 07 January 2009 and 17 April 2009.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study conducted 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.
Reference:
Composition 0
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Remarks:
Date of inspection: 19th August 2008 Date of signature: 4th March 2009
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3.99
Temp.:
40 °C
pH:
ca. 7
Remarks on result:
other: Temp. 40 °C is given as column temperature.
Key result
Type:
Pow
Partition coefficient:
9 660
Temp.:
40 °C
pH:
ca. 7
Remarks on result:
other: Temp. 40 °C is given as column temperature.
Details on results:
Component B- PEMB

Mean log10 Pow: 3.99
Partition coefficient: 9.66 x 10^3


Component A - PE3MB

Mean log10 Pow 2.10
Partition coefficient: 125

Preliminary estimate

Approximate solubility in n-octanol:           <1.11 x 10-2 g/l
Approximate solubility in water:     <1.38 x 10-3 g/l

Insoluble in both n-octanol and water at the level of test material weighed. It was not possible to estimate the partition coefficient from the data available.

 Definitive test:

Calibration

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

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

2.323

2.324

2.324

Standard

Retention Time (mins)

Mean Retention Time (mins)

Capacity Factor (k)

Log10k

Log10Pow

Injection 1

Injection 2

2-Butanone

3.051

3.052

3.052

0.313

-0.504

0.3

Benzene

4.661

4.663

4.662

1.006

2.80 x 10-3 

2.1

Toluene

5.657

5.660

5.659

1.435

0.157

2.7

Naphthalene

6.381

6.385

6.383

1.747

0.242

3.6

Phenanthrene

9.394

9.400

9.397

3.044

0.483

4.5

Triphenylamine

16.854

16.854

16.854

6.254

0.796

5.7

Partition coefficient of sample

The retention times, capacity factors and log10Pow values determined for the sample are shown in the following tables:

Component A (PE3MB):

Injection

Retention Time (mins)

Capacity Factor (k)

Log10k

Log10Pow

1

4.402

0.895

-4.84 x 10-2

2.09

2

4.408

0.897

-4.71 x 10-2

2.10

Mean log10Pow:                 2.10
Partition coefficient:            125

Component B (PEMB)

Injection

Retention Time (mins)

Capacity Factor (k)

Log10k

Log10Pow

1

8.024

2.453

0.390

3.99

2

8.018

2.451

0.389

3.98

Mean log10Pow:                   3.99
Partition coefficient:            9.66 x 103

Conclusions:
The partition coefficient of the test material has been determined and is shown in the following table:

Component Partition Coefficient Log10 Pow
A (minor) 125 2.10
B (main) 9.66 x 103 3.99
Executive summary:

Partition Coefficient:

 The partition coefficient of the test material has been determined using the HPLC method, Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. The results are shown in the following table:

Component

Partition Coefficient

Log10Pow

A (minor)

125

2.10

B (main)

9.66 x 103

3.99

Description of key information

The partition coefficient of the substance was determined as 3.99 (main constituent) according to OECD Guideline 117 (HPLC method).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.99
at the temperature of:
20 °C

Additional information

pKa values for the main and minor constituent of the substance were calculated to be greater than 9, therefore, testing was performed at approximately pH 7 to obtain the test material constituents in their non-ionised forms.

The partition coefficient of the minor constituent was determined to be 125 (Log Pow: 2.10) at the same time and under the same conditions as the main constituent.