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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
30 April 2019 - 07 June 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
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:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature in the dark
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
> 3 160 000
Temp.:
40 °C
pH:
5.9
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
40 °C
pH:
5.9
Details on results:
Preliminary Estimate: The log10 Pow was calculated to be 14.5 and 16.4 for the two main components. The result from the preliminary test indicated that the HPLC method was suitable for determination of partition coefficient for this test item.
Conclusions:
The partition coefficient of Reaction Mass of 2-Propenoic acid, 2-methyl-, 2-dodecylhexadecyl ester and 2-Propenoic acid, 2-methyl-, 2-tetradecyloctadecyl ester has been determined to be greater than 3.16 x 10^6, Log Pow >6.5.
Executive summary:

 

The partition coefficient of Reaction Mass of 2-propenoic acid, 2-methyl-, 2 dodecylhexadecyl ester and 2-propenoic acid, 2methyl-, 2-tetradecyloctadecyl ester was determined 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 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. An assessment of the partition coefficient was calculated based on fragment constant methodology using KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency, based on information on the test item provided. The test system consisted of a High-Performance Liquid Chromatograph (HPLC) with an appropriate detector. A reverse phase HPLC column with a very low percentage of polar groups was used and the mobile phase contained at least 25% aqueous phase. The dead time was determined by measuring the retention time of thiourea (purity>99%) at 22 mg/L solution in mobile phase. The sample, dead time and reference standard solutions were injected in duplicate into the HPLC. The result from the preliminary test (Log Kow=14.5 and 16.4 for the two main components) indicated that the HPLC method was suitable for determination of partition coefficient for this test item. As the test item had a high affinity for the stationary phase of the column, the mobile phase was adjusted to 100% propanol-2-ol shortly after the retention time of DDT to elute the sample. The retention time, capacity factor(k’), Log K’ and Log Kow values determined for the duplicate samples were identical. Injections 1&2: retention time= ≥46.225, Capacity factor (k’) = >17.441, Log10K’= >1.24 and Log Kow=>6.5. The Overall log10 Pow=> 6.5, overall partition coefficient= >3.16 x 10^6.The partition coefficient of Reaction Mass of 2-propenoic acid, 2-methyl-, 2 dodecylhexadecyl ester and 2-propenoic acid, 2methyl-, 2-tetradecyloctadecyl ester was determined to be > 3.16 x 10^6, Log Kow>6.5.

Description of key information

The partition coefficient of Reaction Mass of 2-propenoic acid, 2-methyl-, 2 dodecylhexadecyl ester and 2-propenoic acid, 2methyl-, 2-tetradecyloctadecyl ester was determined to be greater than 3.16 x 10^6, log Kow>6.5.

Key value for chemical safety assessment

at the temperature of:
40 °C

Additional information

The partition coefficient of Reaction Mass of 2-propenoic acid, 2-methyl-, 2 dodecylhexadecyl ester and 2-propenoic acid, 2methyl-, 2-tetradecyloctadecyl ester was determined 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 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. An assessment of the partition coefficient was calculated based on fragment constant methodology using KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency, based on information on the test item provided. The test system consisted of a High-Performance Liquid Chromatograph (HPLC) with an appropriate detector. The dead time was determined by measuring the retention time of thiourea (purity>99%) at 22 mg/L solution in mobile phase. The sample, dead time and reference standard solutions were injected in duplicate into the HPLC. The result from the preliminary test indicated that the HPLC method was suitable for determination of partition coefficient for this test item. The partition coefficient of Reaction Mass of 2-propenoic acid, 2-methyl-, 2 dodecylhexadecyl ester and 2-propenoic acid, 2methyl-, 2-tetradecyloctadecyl ester was determined to be greater than 3.16 x 10^6, log10Pow>6.5.