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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:
2009-02-03 - 2009-02-17
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The GLP study was conducted according to an internationally accepted guideline. All study parameters are based on the specific guideline.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.764
Temp.:
22 °C
pH:
5.5
Conclusions:
The partition coefficient of N-[(3(5)-Methyl-1 H-pyrazol-1 -yl)-methyl]acetamide was determined according to OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method). The study was performed using a HPLC with a C18 column. Six reference items with different retention times were used to produce a calibration curve, since retention time on hydrophobic columns and Pow are correlated. The reference items were chosen on behalf of the retention time of the test item on the column.
First, a solution of the reference items was analysed with HPLC, then a solution of the test item, and finally again the solution with the reference items. Each analysis was performed three times, totalling to nine runs.
For each reference item, the capacity factor K was calculated from the retention time of thio urea and the retention time of the respective reference item.
A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations.
The chromatogram of the test item gave one peak. With the help of the calibration function log K versus log Pow, the corresponding log Pow was determined as :
0.764 ± 0.001
Executive summary:

The partition coefficient of N-[(3(5)-Methyl-1 H-pyrazol-1 -yl)-methyl]acetamide was determined according to OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method). The study was performed using a HPLC with a C18 column. Six reference items with different retention times were used to produce a calibration curve, since retention time on hydrophobic columns and Pow are correlated. The reference items were chosen on behalf of the retention time of the test item on the column. First, a solution of the reference items was analysed with HPLC, then a solution of the test item, and finally again the solution with the reference items. Each analysis was performed three times, totalling to nine runs. For each reference item, the capacity factor K was calculated from the retention time of thio urea and the retention time of the respective reference item. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The chromatogram of the test item gave one peak. With the help of the calibration function log K versus log Pow, the corresponding log Pow was determined as : 0.764 ± 0.001.

Description of key information

The partition coefficient of N-[(3(5)-Methyl-1 H-pyrazol-1 -yl)-methyl]acetamide was determined according to OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method). The study was performed using a HPLC with a C18 column.

A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations.

The chromatogram of the test item gave one peak. With the help of the calibration function log K versus log Pow, the corresponding log Pow was determined as : 0.764 ± 0.001

Key value for chemical safety assessment

Log Kow (Log Pow):
0.764
at the temperature of:
22 °C

Additional information

The partition coefficient of N-[(3(5)-Methyl-1 H-pyrazol-1 -yl)-methyl]acetamide was determined as 0.764 at 22 °C.