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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:
04/07/2017-10/07/2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
GLP study run to current guidelines.
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 - HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification: Reaction product of 2,3-epoxypropyl neodecanoate and Benzenesulfonic acid, C10-13-sec-alkyl derivatives
Appearance/Physical state: Brown liquid
Batch: P718261998
Purity: 97.7%
Expiry date: 01 June 2018
Storage conditions: Room temperature in the dark
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
1.73
Temp.:
20 °C
pH:
6.3
Type:
log Pow
Partition coefficient:
2.53
Temp.:
20 °C
pH:
6.3
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
20 °C
pH:
6.3
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
20 °C
pH:
6.3
Remarks on result:
other: Overall

The result from the preliminary estimate indicated that the HPLC method was suitable for determination of partition coefficient for this test item. As the test item contains no modes of dissociation, testing was performed at approximately neutral pH with the test item in a non-ionized form.

The sample solution was analyzed using both ELSD and UV detection. The ESLD data was reported as this was considered most appropriate for the test item. The UV chromatogram demonstrated peaks at similar retention times, affirming the overall partition coefficient result reported for the test item. The retention times, capacity factor and log10 Pow values determined for the test item are shown below:

Table 1: Results

Peak Number

Injection

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Mean Log10Pow

% Area Normalisation

1

1

3.283

0.964

-0.016

1.73

1.73

0.7

2

3.283

0.964

-0.016

1.73

2

1

4.550

1.722

0.236

2.55

2.53

27.4

2

4.433

1.652

0.218

2.50

≥ 3

1

>60

<22.823

>1.358

>6.5

>6.5

71.9

2

>60

>22.823

>1.358

>6.5

 

The large, tailing peak at ~ 3.3 to 4.5 mins in the sample chromatograms was considered to be most likely due to the unreacted, C10-C13-sec-alkyl-benzenesulphonic acid components of the test item.

The overall partition coefficient was observed to have a range of 54 to greater than 3.2 x 106 (log10 Pow 1.7 to >6.5). Constituents with a log10 Pow <6.5 were considered to be due to unreacted components. Constituents with a log10 Pow >6.5 were considered to be due to the reaction products.

Conclusions:
The partition coefficient of the substance has been determined to be >3.2 x 10^6, log10 Pow >6.5, using the HPLC method that was designed to be compatible with 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.
Executive summary:

The partition coefficient of the substance has been determined to be >3.2 x 106, log10 Pow >6.5, using the HPLC method that was designed to be compatible with 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.

Description of key information

The partition coefficient of the substance has been determined to be >3.2 x 106, log10 Pow >6.5, using the HPLC method that was designed to be compatible with 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.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5
at the temperature of:
20 °C

Additional information