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EC number: 701-359-2 | 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:
- From December 10, 2011 to March 28, 2012
- 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:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Batch HTIF11021
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 920
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Under the study conditons, the partition coefficient (Pow) of the test substance was determined to be 9.2E02 and the logPow was 3.0, at neutral pH.
- Executive summary:
A study was conducted to determine the partition coefficient of the test substance according to OECD Guideline 117 and EU Method A.8. The test substance is a polymeric compound with a Mn of 950 Da. Based on this information, it was decided to perform the HPLC method at neutral pH for the determination of the Pow. Solutions of reference substances and the test substance were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k' values of the references substances were plotted against the known log Pow values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Pow value for the test substance was calculated by substituting its mean log k' in the calibration curve. The value of log Pow obtained from duplicate measurements was within +/- 0.1 log units. Under the study conditons, the partition coefficient (Pow) of the test substance was determined to be 9.2E02 and the logPow was 3.0, at neutral pH (Oudhoff, 2012).
Reference
Solutions of reference substances and the test substance were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k' values of the references substances were plotted against the known log Pow values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Pow value for the test substance was calculated by substituting its mean log kâ in the calibration curve. The value of log Pow obtained from duplicate measurements was within +/- 0.1 log units.
Equations:
Capacity factor (k') = (tr - t0)/t0 (where: tr = retention time, and t0 = mean column dead time)
Calibration curve (logK') = a logPow + b (where: a = slope, and b intercept)
The equation of the regression line was: log k' = 0.321 x log Pow â 0.761 (r = 0.990, n = 12).
Description of key information
The partition coefficient was determined according to OECD Guideline 117 and EU Method A.8 (HPLC method) (Oudhoff, 2012).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3
- at the temperature of:
- 20 °C
Additional information
(for major components)
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