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EC number: 947-780-7 | 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:
- 30 March - 16 August 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- 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:
- SOURCE OF TEST MATERIAL
- Batch No.of test material: AN-0400-112
- Expiration date of the lot/batch: 01 January 2019
- Purity: 100%
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Frozen at approximately -20 °C, under nitrogen, in the dark - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5 - < 10
- Temp.:
- 30 °C
- pH:
- 6.8
- Details on results:
- 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 has been determined to be in the range of <3.16 x 10^6 to >1.00 x 10^10 log10 Pow <6.5 to >10, with the greater than 80% of the test item (by area % normalization) in the range of log10 Pow 7 to 10. - Conclusions:
- The partition coefficient of the test substance, Terpenes and terpenoids, turpentine oil, beta-pinene fraction polymerised, was determined via the HPLC method to be in the range of <3.16 x 10^6 to >1.00 x 10^10. log10 Pow <6.5 to >10, with >80% of the test item (by area % normalization) in the range of log Pow 6.5 to 10.
- Executive summary:
The partition coefficient of the test substance, Terpenes and terpeenoids, turpentine oil, beta-pinene fraction polymerised, was determined via the HPLC method in a procedure compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No. 440/2008 (30 May 2008), Method 117 of the OECD Guidelines for Testing of Chemicals (13 April 2004) and Method 830.7570 of the OCSPP Guidelines (August 1996).
The test system was a reverse phase HPLC column with a very low percentage of polar groups. A preliminary estimation of the partition coefficient was initially calculated using KOWWIN v1.68 software to be log10 Pow 20.6.This preliminary result indicated that the HPLC method was suitable for the determination of the partition coefficient of the test substance.
During the definitive test, 0.1025 g of the test substance was diluted to 100 mL with tetrahydrofuran giving a final concentration of 1.03 x 10^3 mg/L. The dead time was determined via measuring the retention time of thiourea (purity > 99%, 20 mg/L solution in methanol: water 85:15 v/v). The series of reference standards were prepared in methanol. The sample, dead time and reference standard solutions were injected in duplicate into the HPLC instrument. The standard solutions were used to create a calibration curve. The gradient and intercept of this calibration curve were used to calculate the partition coefficient along with the capacity factor in the following equation: Log10 Pow = [Log10 k'-A]/B.
The partition coefficient has been determined to be in the range of <3.16 x 10^6 to >1.00 x 10^10 log10 Pow <6.5 to >10, with >80% of the test item (by area % normalization) in the range of log Pow 6.5 to 10.
Reference
Description of key information
The partition coefficient of the test substance, Terpenes and terpeenoids, turpentine oil, beta-pinene fraction polymerised, was determined via the HPLC method in a procedure compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No. 440/2008 (30 May 2008), Method 117 of the OECD Guidelines for Testing of Chemicals (13 April 2004) and Method 830.7570 of the OCSPP Guidelines (August 1996).
The test system was a reverse phase HPLC column with a very low percentage of polar groups. A preliminary estimation of the partition coefficient was initially calculated using KOWWIN v1.68 software to be log10 Pow 20.6.This preliminary result indicated that the HPLC method was suitable for the determination of the partition coefficient of the test substance.
During the definitive test, 0.1025 g of the test substance was diluted to 100 mL with tetrahydrofuran giving a final concentration of 1.03 x 10^3 mg/L. The dead time was determined via measuring the retention time of thiourea (purity > 99%, 20 mg/L solution in methanol: water 85:15 v/v). The series of reference standards were prepared in methanol. The sample, dead time and reference standard solutions were injected in duplicate into the HPLC instrument. The standard solutions were used to create a calibration curve. The gradient and intercept of this calibration curve were used to calculate the partition coefficient along with the capacity factor in the following equation: Log10 Pow = [Log10 k'-A]/B.
The partition coefficient has been determined to be in the range of <3.16 x 10^6 to >1.00 x 10^10 log10 Pow <6.5 to >10, with >80% of the test item (by area % normalization) in the range of log Pow 6.5 to 10.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 10
- at the temperature of:
- 30 °C
Additional information
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