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EC number: 619-228-2 | CAS number: 96556-05-7
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:
- 03 September 2014 to 16 November 2014
- 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)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 1.67
- Temp.:
- 40 °C
- pH:
- 10.5
- Type:
- Pow
- Partition coefficient:
- 47.1
- Temp.:
- 40 °C
- pH:
- 10.5
- Key result
- Type:
- Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 7
- Remarks on result:
- other: Corrected value
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.446
- Temp.:
- 40 °C
- pH:
- 7
- Remarks on result:
- other: Corrected value
- Details on results:
- Preliminary Estimate: Estimated log10 Pow: -0.68
DEFINITIVE TEST
Calibration
The retention times of the dead time and the retention times, capacity factors and log10 Pow values for the reference standards were:
- Formamide: mean retention time = 1.562 mins
- 2-Butanone: mean retention time = 2.120 mins, capacity factor (k’) = 0.357, Log10 Pow = 0.3
- Aniline: mean retention time = 2.527 mins 0.618, capacity factor (k’) = -0.209, Log10 Pow = 0.9
- Benzyl Alcohol: mean retention time = 2.963 mins, capacity factor (k’) = 0.896, Log10 Pow = 1.1
- Benzonitrile: mean retention time = 4.262 mins, capacity factor (k’) = 1.728, Log10 Pow = 1.6
- Benzene: mean retention time = 8.503 mins, capacity factor (k’) = 4.442, Log10 Pow = 2.1
- Toluene: mean retention time = 17.989 mins, capacity factor (k’) = 10.514, Log10 Pow = 2.7
Partition coefficient of sample
The retention times, capacity factor and log10 P ow value determined for the sample are:
- Retention time (mins) = 5.069 (injection 1) and 4.925 (injection 2)
- Capacity factor (k’) = 2.244 (injection 1) and 2.152 (injection 2)
- Log10 k’ = 0.351 (injection 1) and 0.333 (injection 2)
- Log10 Pow = 1.69 (injection 1) and 1.66 (injection 2)
- Mean log10 Pow: 1.67
- Partition coefficient: 47.1 - Conclusions:
- Under the conditions of this study, the partition coefficient of the test material has been determined to be 47.1, log10 Pow 1.67. The test material has a corrected partition coefficient of 2.80, log10 P'ow 0.446 at pH 7.
- Executive summary:
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.8., under GLP conditions.
The HPLC method was preferred based on the necessity to minimise exposure of the test material to the atmosphere. The mobile phase was adjusted to pH 10.6 to ensure the test material was tested in its non-ionised form. The chromatography of the test material showed one main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study.
The test material has a highest predicted dissociation constant of 8.2 ± 0.5 using ACD/Labs I-Lab 2.0 - ilab.acdlabs.com, algorithm version: v5.0.0.184. As testing was carried out at pH 10.6, a correction was made to obtain an estimated log10 Pow value for the test material at an environmentally relevant pH, i.e. pH 7.
Under the conditions of this study, the partition coefficient of the test material has been determined to be 47.1, log10 Pow 1.67. The test material has a corrected partition coefficient of 2.80, log10 P'ow 0.446 at pH 7.
Reference
Discussion
- The HPLC method was preferred based on the necessity to minimise exposure of the test material to the atmosphere.
- The mobile phase was adjusted to pH 10.6 to ensure the test material was tested in its non-ionised form.
- The chromatography of the test material showed one main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study.
- The test material has a highest predicted dissociation constant of 8.2 ± 0.5 using ACD/Labs I-Lab 2.0 - ilab.acdlabs.com, algorithm version: v5.0.0.184. As testing was carried out at pH 10.6, a correction was made to obtain an estimated log10 Pow value for the test material at an environmentally relevant pH, i.e. pH 7. The corrected log10 Pow was calculated using:
P’ow = (Pow / 1+10^(pKa-pH))
P'ow = corrected partition coefficient
Pow = HPLC estimated partition coefficient
pKa = 8.2
pH = 7
- The test material has a corrected partition coefficient of 2.80, log10 P'ow 0.446 at pH 7.
Description of key information
Under the conditions of this study, the partition coefficient of the test material has been determined to be 47.1, log10 Pow 1.67. The test material has a corrected partition coefficient of 2.80, log10 P'ow 0.446 at pH 7.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.446
- at the temperature of:
- 40 °C
Additional information
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.8., under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The HPLC method was preferred based on the necessity to minimise exposure of the test material to the atmosphere. The mobile phase was adjusted to pH 10.6 to ensure the test material was tested in its non-ionised form. The chromatography of the test material showed one main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study.
The test material has a highest predicted dissociation constant of 8.2 ± 0.5 using ACD/Labs I-Lab 2.0 - ilab.acdlabs.com, algorithm version: v5.0.0.184. As testing was carried out at pH 10.6, a correction was made to obtain an estimated log10 Pow value for the test material at an environmentally relevant pH, i.e. pH 7.
Under the conditions of this study, the partition coefficient of the test material has been determined to be 47.1, log10 Pow 1.67. The test material has a corrected partition coefficient of 2.80, log10 P'ow 0.446 at pH 7.
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