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EC number: 212-295-5 | CAS number: 778-28-9
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:
- 20 February 2020 to 12 March 2020
- 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:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 (Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method)
- Version / remarks:
- 4 March 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Purity/Composition correction factor: No correction factor required
- Analytical method:
- other: ultra performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.8
- pH:
- 7
- Remarks on result:
- other: ambient temperature assumed (20 °C)
- Details on results:
- CALCULATION METHOD
- Pow Calculation: The Pow of the test material was calculated to be 1.1 x 10² (log Pow 2.0) using the Rekker calculation method.
- pKa Values: No pKa values for acidic and basic 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 test material peak was observed.
The results of the HPLC method are provided below. The calibration curve of the log k’ of the reference substances as function of log Pow is attached.
The equation of the regression line was: log k’ = 0.367 x log Pow – 0.924 (r = 0.993, n = 12). - Conclusions:
- Under the conditions of the study the log Pow of the test material was determined to be 2.8 at neutral pH. The Pow was determined to be 6.8 x 10².
- Executive summary:
The partition coefficient of the test material was investigated in a study which was conducted in accordance with the standardised guidelines OECD 117, EU Method A.24 and EPA OPPTS 830.7570, under GLP conditions, following the HPLC Method.
Under the conditions of the study the log Pow of the test material was determined to be 2.8 at neutral pH. The Pow was determined to be 6.8 x 10².
Reference
Pow of the Test Material
Retention time (min) |
log pow |
Pow |
|||
Substance |
tr,1 |
tr,2 |
mean |
||
Formamide (t0) |
0.634 |
0.632 |
0.633 |
||
Benzylalcohol |
0.810 |
0.809 |
1.1 |
||
Nitrobenzene |
0.992 |
0.990 |
1.9 |
||
Toluene |
1.562 |
1.561 |
2.7 |
||
1,4-Dichlorobenzene |
2.013 |
2.012 |
3.4 |
||
Biphenyl |
2.689 |
2.687 |
4.0 |
||
1,2,4-Trichlorobenzene |
3.098 |
3.095 |
4.2 |
||
Test material - peak 1 |
1.460 |
1.456 |
1.458 |
2.8 |
6.8 x 10² |
Description of key information
Under the conditions of the study the log Pow of the test material was determined to be 2.8 at neutral pH. The Pow was determined to be 6.8 x 10².
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.8
- at the temperature of:
- 20 °C
Additional information
The partition coefficient of the test material was investigated in a study which was conducted in accordance with the standardised guidelines OECD 117, EU Method A.24 and EPA OPPTS 830.7570, under GLP conditions, following the HPLC Method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
Under the conditions of the study the log Pow of the test material was determined to be 2.8 at neutral pH. The Pow was determined to be 6.8 x 10².
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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