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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:
13 July 2012 - 03 October 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: EU Method A.8. (Estimation method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: V046212201
- Expiration date of the lot/batch: 30 April 2014
- Storage condition of test material: room temperature, in the dark
Analytical method:
liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.4
Temp.:
20 °C
Remarks on result:
other: Peak 1
Key result
Type:
log Pow
Partition coefficient:
5.5
Temp.:
20 °C
Remarks on result:
other: Peak 2
Key result
Type:
log Pow
Partition coefficient:
5.8
Temp.:
20 °C
Remarks on result:
other: Peak 3
Details on results:
Preiminary KOWWIN estimations for the components:
Component 1 Log Kow 4.91
Component 2 Log Kow 5.46
Component 3 Log kow 6.00
Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of the test item. The determined log Pow values and area percentage of three main components of the test item are following:
Peak 1 Log Pow 5.4 Area% 6.91
Peak 2 Log Pow 5.5 Area% 57.2
Peak 3 Log Pow 5.8 Area% 35.9
Executive summary:

The objective of this study was to determine the partition coefficient (log Pow) for the test item following EC Guideline A.8 and GLP. The results of the preliminary test indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.

The chromatography of the test item showed three sharp main peaks with well-defined and reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data the test item was considered to be stable during the test procedure.

The partition coefficient value of the test item component 1 at 20°C was 2.27 x 105. It corresponds with a log Pow value of 5.4. The partition coefficient value of the test item component 2 at 20°C was 3.11 x 105. It corresponds with a log Pow value of 5.5. The partition coefficient value of the test item component 3 at 20°C was 6.83 x 105.It corresponds with a log Pow value of 5.8.

 

Description of key information

The HPLC method was applied for the determination of the partition coefficient (Pow) of Reaction Mass of 1-isopropyl-2,2 dimethyltrimethylene diisobutyrate and 3-benzoyloxy-2,2,4-trimethyl pentyl isobutyrate and 2,2,4-trimethylpentane-1,3-diyl dibenzoate

following EC Guideline A.8 and GLP principles. The log 10 Pow values for three main constituents are 5.4 (7 %), 5.5 (57 %) and 5.8 (36 %).

Key value for chemical safety assessment

Log Kow (Log Pow):
5.5
at the temperature of:
20 °C

Additional information

The objective of this study was to determine the partition coefficient (log Pow) for test item following EC Guideline A.8 and GLP. The results of the preliminary test indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.

The chromatography of the test item showed three sharp main peaks with well-defined and reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data the test item was considered to be stable during the test procedure.

The partition coefficient value of the test item component 1 at 20°C was 2.27 x 105. It corresponds with a log Pow value of 5.4. The partition coefficient value of the test item component 2 at 20°C was 3.11 x 105. It corresponds with a log Pow value of 5.5. The partition coefficient value of the test item component 3 at 20°C was 6.83 x 105.It corresponds with a log Pow value of 5.8.