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EC number: 228-794-6 | CAS number: 6359-10-0
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:
- 2018-02-21 to 2018-06-21
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 31 May 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.7
- Temp.:
- 22 °C
- pH:
- 7.05
- Conclusions:
- log Pow = -1.70 at 22 °C
- Executive summary:
The partition coeficient of the test item was determined by the Shake Flask method according to OECD guideline 107, OPPTS 830.7550 and EU Method A.8. Partition coefficient of test item was determined by adopting solubility from the individual solvents, water and n-octanol. Concentrations were measured via HPLC. The test item was performed in triplicates at 22 °C. The solubility of the test item in n-octanol is determined to be 6.064 g/L with 0.45 % of RSD at 22 °C. The solubility of the test item in mlli-Q water was determined to be 299.431 g/L with 0.37 % of RSD at 22 °C. The determined Partition Coefficient in the ratio of n-octanol/ milli-Q water was found to be -1.70 log Pow at 22 °C.
Reference
Specificity/Selectivity
Specificity meets the acceptance criterion for the test item as the interference obtained in pre-saturated n-Octanol was 6.71 %, Pre Saturated milli-q water was 6.54 %, diluent was 0.0 % and mobile phase was 0.04% which is < 30.0 % of the standard response at LOQ.
Limit of Detection (LOD) and Limit of Quantification (LOQ)
The LOD was considered at 0.01 mg/L concentration and LOQ was considered at 0.06 mg/L concentration based on signal to noise ratio.
Linearity
Linearity meets the acceptance criterion for the test item as the correlation coefficient obtained was 0.9997 to 1.0000 which is >0.99.
Accuracy (% Recovery) and Precision (% RSD)
Recovery for the test item meets the acceptance criterion as the % recovery obtained in pre-saturated n-octanol was 98.67 % for LOQ (0.06 mg/L) and 100.46 % for 10 LOQ (0.61 mg/L) which are within the range 70 % to 110% to the nominal concentration.
Recovery forthe test item meets the acceptance criterion as the % recovery obtained in in pre-saturated milli-Q water was 99.00 % for LOQ (0.06 mg/L) and 99.05 % for 10 LOQ (0.61 mg/L) which is in the range 70 % to 110% to the nominal concentration.
Precision meets the acceptance criterion as the % RSD for the test item obtained in pre-saturated n-octanol was 1.41 % for LOQ (0.06 mg/L) and 1.30 % for 10 LOQ (0.61 mg/L) which is ≤ 20.0 %.
Precision meets the acceptance criterion as the % RSD for the test item obtained in pre-saturated milli-Q water was 0.92 % for LOQ (0.06 mg/L) and 1.37 % for 10 LOQ (0.61 mg/L) which is ≤ 20.0 %.
Determination of Partition Coefficient
Solubility in n-Octanol: The solubility of the test item in n-octanol was determined to be 6.064 g/Lwith 0.54 % of RSD at 22 °C.
Solubility in Milli-Q Water: The solubility of the test item in milli-Q water was determined to be 299.431 g/Lwith 0.37 % of RSD at 22 °C.
The determined Partition Coefficin in the ratio of n-octanol/ milli-Q water was found to be -1.70 log Pow.
Description of key information
log Pow = -1.70 at 22 °C
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.7
- at the temperature of:
- 22 °C
Additional information
The partition coefficient of the test item
was determined by the shake flask method according to OECD guideline
107, OPPTS 830.7550 and EU Method A.8. The partition coefficient of the
test item was determined by adopting solubility from the individual
solvents, water and n-octanol. Concentrations were measured via HPLC.
The test item was measured in triplicates at 22 °C. The solubility of
the test item in n-octanol is determined to be 6.064 g/L with 0.45 % of
RSD at 22 °C. The solubility of the test item in milli-Q water was
determined to be 299.431 g/L with 0.37 % of RSD at 22 °C. The determined
Partition Coefficient in the ratio of n-octanol/ milli-Q water was found
to be -1.7 log Pow at 22 °C.
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