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EC number: 920-724-9 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- 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
- 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.
Reference
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.
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
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