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EC number: 270-393-3 | CAS number: 68427-35-0
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:
- 03 November 2016 to 16 December 2016
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: European Community (EC), EC no. 2016/266, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method"
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 150
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.2
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- CALCULATION OF THE Pow
The Pow of the test material was calculated to be 9.3 ± 10^2 (log Pow 3.0) using the Rekker calculation method.
CALCULATION OF THE pKa
The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test material were calculated using the Perrin calculation method:
- Acidic: RC6H4SO2NH2 pKa 9.38
- Basic: RARN(R1R2) pKa 5.20
HPLC METHOD
In the chromatogram of the test solution, one test material peak was observed.
The calibration curve of the log k’ of the reference substances as function of log Pow is given. The equation of the regression line was: log k’ = 0.368 x log Pow -0.917 (r = 0.993, n = 12). - Conclusions:
- Under the conditions of this study, the Pow was determined to be 1.5 x 10^2 and the log Pow value was 2.2.
- Executive summary:
The partition coefficient of the test material was assessed in accordance with the standardised guidelines OECD 117, EU Method A.8, EU Method A.24 and US EPA OPPTS 830.7570 under GLP conditions.
The calculation method was used for a preliminary estimation of the Pow of the test material and was calculated to be 9.3 x 10^2 (log Pow 3). Therefore it was decided to perform the HPLC method for an accurate determination of the Pow. The determination of the Pow of the test material should be performed in its non-ionised form; therefore, the pKa values of the test material were calculated. Based on the calculations, it was decided to perform the HPLC method at neutral pH.
Solutions of reference substances and the test material were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the reference 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 material 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.
In the chromatogram of the test solution, one test material peak was observed.
Under the conditions of this study, the Pow was determined to be 1.5 x 10^2 and the log Pow value was 2.2 using the HPLC method.
Reference
Table 2: Pow of the test material at pH 7
Substance |
tr,1 [min] |
tr,2 [min] |
Mean tr (n = 2) |
logPow |
Pow |
Formamide (t0) |
0.605 |
0.604 |
0.605 |
|
|
Benzylalcohol |
0.777 |
0.775 |
|
1.1 |
|
Nitrobenzene |
0.954 |
0.951 |
|
1.9 |
|
Toluene |
1.514 |
1.507 |
|
2.7 |
|
1,4-dichlorobenzene |
1.953 |
1.941 |
|
3.4 |
|
Biphenyl |
2.630 |
2.612 |
|
4.0 |
|
1,2,4-trichlorobenzene |
3.019 |
2.998 |
|
4.2 |
|
Test material |
1.067 |
1.066 |
1.067 |
2.2 |
1.5 x 10^2 |
Description of key information
Under the conditions of this study, the Pow was determined to be 1.5 x 10^2 and the log Pow value was 2.2.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.2
- at the temperature of:
- 35 °C
Additional information
The partition coefficient of the test material was assessed in accordance with the standardised guidelines OECD 117, EU Method A.8, EU Method A.24 and US EPA OPPTS 830.7570 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 calculation method was used for a preliminary estimation of the Pow of the test material and was calculated to be 9.3 x 10^2 (log Pow 3). Therefore it was decided to perform the HPLC method for an accurate determination of the Pow. The determination of the Pow of the test material should be performed in its non-ionised form; therefore, the pKa values of the test material were calculated. Based on the calculations, it was decided to perform the HPLC method at neutral pH.
Solutions of reference substances and the test material were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the reference 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 material 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.
In the chromatogram of the test solution, one test material peak was observed.
Under the conditions of this study, the Pow was determined to be 1.5 x 10^2 and the log Pow value was 2.2 using the HPLC method.
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