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EC number: 258-296-4 | CAS number: 53018-24-9
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:
- 25 September 2018 to 23 October 2018
- 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:
- other: EC 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:
- liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 6 800
- pH:
- 7
- Remarks on result:
- other: Peak 1. Temperature not specified.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.8
- pH:
- 7
- Remarks on result:
- other: Peak 1. Temperature not specified.
- Key result
- Type:
- Pow
- Partition coefficient:
- 8 700
- pH:
- 7
- Remarks on result:
- other: Peak 2. Temperature not specified.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.9
- pH:
- 7
- Remarks on result:
- other: Peak 2. Temperature not specified
- Details on results:
- Calculation Method
- Pow Calculation: The Pow of the test material was calculated to be 1.1 x 10^3 (log Pow 3.0) using the Rekker calculation method.
- pKa Values: No pKa values for basic and acidic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.
HPLC Method
- In the chromatogram of the test solution, one major peak and a smaller test material peak were observed.
- The equation of the regression line was: log k’ = 0.335 x log Pow – 0.829 (r = 0.995, n = 16). - Conclusions:
- Under the conditions of this study, the log Pow of the main component of the test material was 3.9.
- Executive summary:
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.24 and OPPTS 830.7570, under GLP conditions.
The Pow of the test material was calculated to be 1.1 x 10^3 (log Pow 3.0) using the Rekker calculation method. No pKa values for basic and acidic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test material. The Pow values of the test material at neutral pH were 6.8 x10^3 (Peak 1) and 8.7 x10^3 (Peak 2) and the and log Pow values of the test material at neutral pH were 3.8 (Peak 1) and 3.9 (Peak 2).
Under the conditions of this study, the log Pow of the main component of the test material was 3.9.
Reference
Table 1: Pow of the Test Material
Substance |
Retention Time (min) |
log Pow |
Pow |
Peak Area (%) |
||
tr,1 |
tr,2 |
Mean |
||||
Formamide (t0) |
0.623 |
0.625 |
0.624 |
- |
- |
- |
Benzylalcohol |
0.805 |
0.806 |
- |
1.1 |
- |
- |
Nitrobenzene |
0.990 |
0.989 |
1.9 |
|||
Toluene |
1.565 |
1.560 |
2.7 |
|||
1,4-Dichlorobenzene |
2.028 |
2.018 |
3.4 |
|||
Biphenyl |
2.718 |
2.700 |
4.0 |
|||
Dibenzyl |
4.541 |
4.492 |
4.8 |
|||
Triphenylamine |
8.418 |
8.315 |
5.7 |
|||
4,4’-DDT |
12.444 |
12.291 |
6.5 |
|||
Test Material- Peak 1 |
2.407 |
2.395 |
2.401 |
3.8 |
6.8 x10^3 |
3.8 |
Test Material- Peak 2 |
2.560 |
2.546 |
2.553 |
3.9 |
8.7 x10^3 |
96 |
Description of key information
Under the conditions of this study, the log Pow of the main component of the test material was 3.9.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.9
Additional information
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.24 and 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 Pow of the test material was calculated to be 1.1 x 10^3 (log Pow 3.0) using the Rekker calculation method. No pKa values for basic and acidic groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of the test material. The Pow values of the test material at neutral pH were 6.8 x10^3 (Peak 1) and 8.7 x10^3 (Peak 2) and the and log Pow values of the test material at neutral pH were 3.8 (Peak 1) and 3.9 (Peak 2).
Under the conditions of this study, the log Pow of the main component of the test material was 3.9.
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