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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 April - 11 December 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
- Source: provided by the sponsor
- Batch No.of test material: AN-0400-113
- 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
Remarks on result:
other: temp and pH not availlable
Remarks:
temp and pH not availlable

Preliminary estimate: log10 Pow = 8.31

Conclusions:
The partition coefficient of the test substance, Terpenes and Terpenoids, turpentine-oil, limonene fraction, polymers with 1-methyl-4-(1-methylethenyl)cyclohexene and turpentine oil β-pinene fraction terpenes, was determined to be in the range of less than 3.16 x10^6 to more than 1.00 x 10^10 log10 Pow <6.5 to >10 with 74% of the test substance (by area % normalisation) in the range of log Pow 6.5-10.
Executive summary:

The partition coefficient of the test substance, Terpenes and Terpenoids, turpentine-oil, limonene fraction, polymers with 1 -methyl-4 -(1 -methylethenyl)cyclohexene and turpentine oil β-pinene fraction terpenes, was determined using the HPLC method in a process 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).

A preliminary assessment of the partition coefficient was calculated using KOWWIN v1.68 to be 8.31, which indicated that the HPLC method was suitable for determining the partition coefficient for the test material. In the definitive test, a reverse column HPLC column with a very low percentage of polar groups was employed with a 85% methanol: 15% water mobile phase. The retention time data of the dead time and the reference standard solutions was used to create the calibration curve. The capacity factors (k') for the reference standards were determined via the following equation: k' = (tr-t0)/t0 where tr = retention time (min) and t0 = dead time (min). The capacity factor, intercept (A) and slope (B) of the calibration curve were used to determine the partition coefficient using the equation: Log10 Pow = (Log10 k'-A)/B.

The partition coefficient of the test substance was determined to be in the range of less than 3.16 x10^-6 to more than 1.00 x 10^10 log10 Pow <6.5 to >10 with 74% of the test substance (by area % normalisation) in the range of log Pow 6.5 -10.

Description of key information

The partition coefficient of the test substance, Terpenes and Terpenoids, turpentine-oil, limonene fraction, polymers with 1 -methyl-4 -(1 -methylethenyl)cyclohexene and turpentine oilβ-pinene fraction terpenes, was determined using the HPLC method in a process 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).

A preliminary assessment of the partition coefficient was calculated using KOWWIN v1.68 to be 8.31, which indicated that the HPLC method was suitable for determining the partition coefficient for the test material. In the definitive test, a reverse column HPLC column with a very low percentage of polar groups was employed with a 85% methanol: 15% water mobile phase. The retention time data of the dead time and the reference standard solutions was used to create the calibration curve. The capacity factors (k') for the reference standards were determined via the following equation:k' = (tr-t0)/t0 where tr = retention time (min) and t0 = dead time (min). The capacity factor, intercept (A) and slope (B) of the calibration curve were used to determine the partition coefficient using the equation: Log10 Pow = (Log10 k'-A)/B.

The partition coefficient of the test substance was determined to be in the range of less than 3.16 x10^-6 to more than 1.00 x 10^10 log10 Pow <6.5 to >10 with 74% of the test substance (by area % normalisation) in the range of log Pow 6.5 -10.

Key value for chemical safety assessment

Log Kow (Log Pow):
10

Additional information

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