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EC number: 278-051-5 | CAS number: 75005-95-7
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:
- 17 Mar 2020 - 25 June 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:
- 23 November 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:
- March 04, 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 (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Physical Description: Colourless to pale yellow liquid (determined by Charles River Den Bosch)
Purity/Composition: 96.27%
Storage Conditions: At room temperature
Purity/Composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
Chemical name: 2-Ethylhexyl 2-([1,1'-biphenyl]-4-ylcarbonyl)benzoate
CAS number: 75005-95-7
EC Number: 278-051-5
Molecular formula: C28H30O3
Molecular weight: 414.22 - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 3 - < 6.71
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- - Calculation Method
Pow Calculation
The Pow of the test item was calculated to be 9.1 x 10^8 (log Pow 9.0) using the Rekker calculation method.
pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
- HPLC Method
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 4 and Figure 5 (attached), respectively. In the chromatogram of the test solution, one major peak and several small test item peaks were observed.
The results of the HPLC method are given in the Table 8. Figure 6 (attached) shows the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.333 x log Pow – 0.831 (r = 0.994, n = 12). - Conclusions:
- The octanol-water partition coefficient of the test substance was determined to be 3.0 - 6.7 Log Pow, under the conditions of the test.
- Executive summary:
In this guideline (OECD 117) study, conducted with GLP certification, the octanol-water partition coefficient of the test substance was determined to be 3.0 - 6.7 Log Pow, under the conditions of the test.
Reference
Table 8 Pow of the Test Item
| Substance | Retention time (min) | log Pow | Pow | Peak area | ||
| tr,1 | tr,2 | mean | (%) | |||
| Formamide (t0) | 0.622 | 0.623 | 0.623 | |||
| Benzylalcohol | 0.799 | 0.799 | 1.1 | |||
| Nitrobenzene | 0.981 | 0.982 | 1.9 | |||
| Toluene | 1.549 | 1.552 | 2.7 | |||
| 1,4-Dichlorobenzene | 1.999 | 2.003 | 3.4 | |||
| Biphenyl | 2.667 | 2.676 | 4 | |||
| Dibenzyl | 4.414 | 4.435 | 4.8 | |||
| Triphenylamine | 8.078 | 8.120 | 5.7 | |||
| 4,4’-DDT | 11.768 | 11.827 | 6.5 | |||
| Test item – peak 1 | 1.553 | 1.555 | 1.554 | 3 | 1.1 x 103 | 0.33 |
| Test item – peak 2 | 2.679 | 2.685 | 2.682 | 4.1 | 1.1 x 104 | 0.78 |
| Test item – peak 3 | 3.626 | 3.623 | 3.625 | 4.5 | 3.5 x 104 | 0.12 |
| Test item – peak 4 | 16.111 | 16.108 | 16.110 | > 6.5 | > 3.2 x 104 | 97 |
| Test item – peak 5 | 16.281 | 16.278 | 16.280 | > 6.5 | > 3.2´104 | 1.5 |
Pow and Log Pow at pH 7
| Pow | log Pow | Peak area | |
| (%) | |||
| Test item – peak 1 | 1.1 x 103 | 3 | 0.33 |
| Test item – peak 2 | 1.1 x 103 | 4.1 | 0.78 |
| Test item – peak 3 | 3.5 x 104 | 4.5 | 0.12 |
| Test item – peak 4 | > 3.2 x 104 | > 6.5 | 97 |
| Test item – peak 5 | > 3.2 x 104 | > 6.5 | 1.5 |
Description of key information
Study conducted to recognised testing guidelines with GLP certification.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.71
- at the temperature of:
- 35 °C
Additional information
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