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EC number: 201-612-2 | CAS number: 85-52-9
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:
- 27 Dec 2018 to 25 Jan 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13, 2004
- 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:
- Appearance: Off-white powder
Purity/Composition: 98.8%
Test item storage: At room temperature - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 340
- Temp.:
- 35 °C
- pH:
- 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 35 °C
- pH:
- 2
- Key result
- Type:
- Pow
- Partition coefficient:
- 23
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.4
- Temp.:
- 35 °C
- pH:
- 7
- Conclusions:
- The HPLC method at pH 2 and pH 7 was applied for the determination of the partition coefficient (Pow) of 2-Benzoylbenzoic acid.
The Pow and log Pow values of the test item at pH 2 and pH 7 were:
pH 2: Pow = 340; Log Pow = 2.5
pH 7: Pow = 23; Log Pow = 1.4 - Executive summary:
In this guideline (OECD 117) study conducted with GLP certification, the test material (EC 201 -612 -2) was determined to have the following partition coefficient:
pH 2 pH 7 Pow log Pow Pow log Pow Test item 340 2.5 2.3 1.4
Reference
Calculation Method
Pow Calculation
The Pow of the test item was calculated to be 1.0 × 103 (log Pow 3.0) using the Rekker calculation method.
pKa Values
No pKa values for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
The pKa values in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method. The results are given in Table 7.
Table 7
pKa Values of the Test Item
| Acidic | |
| ARCOOH | pKa3.6 |
HPLC Method
pH 2
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 4 and Figure 5, respectively. In the chromatogram of the test solution, one major test item peak was observed.
The results of the HPLC method are given in the Table 8. Figure 6 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’ = 0.636 × log Pow – 0.433 (r = 0.998, n = 12).
Table 8
pH 2: Pow of the Test Item
| Substance | Retention time (min) | log Pow | Pow | ||
| tr,1 | tr,2 | mean | |||
| Formamide (t0) | 0.643 | 0.636 | 0.64 | ||
| 2-Butanone | 0.984 | 0.975 | 0.3 | ||
| Benzylalcohol | 2.016 | 1.995 | 1.1 | ||
| Nitrobenzene | 4.154 | 4.102 | 1.9 | ||
| Toluene | 13.938 | 13.752 | 2.7 | ||
| Bromobenzene | 18.5 | 18.235 | 3 | ||
| 1,4-Dichlorobenzene | 35.535 | 34.96 | 3.4 | ||
| Test item | 10.269 | 10.279 | 10.274 | 2.5 | 340 |
pH 7
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 7 and Figure 8, respectively. In the chromatogram of the test solution, one major test item peak was observed.
The results of the HPLC method are given in the Table 9. Figure 9 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’ = 0.632 × log Pow – 0.427 (r = 0.998, n = 12).
Table 9
pH 7: Pow of the Test Item
| Substance | Retention time (min) | log Pow | Pow | ||
| tr,1 | tr,2 | mean | |||
| Formamide (t0) | 0.633 | 0.63 | 0.632 | ||
| 2-Butanone | 0.971 | 0.973 | 0.3 | ||
| Benzylalcohol | 1.985 | 1.979 | 1.1 | ||
| Nitrobenzene | 4.075 | 4.053 | 1.9 | ||
| Toluene | 13.629 | 13.516 | 2.7 | ||
| Bromobenzene | 18.017 | 17.878 | 3 | ||
| 1,4-Dichlorobenzene | 34.598 | 34.303 | 3.4 | ||
| Test item | 2.37 | 2.367 | 2.369 | 1.4 | 23 |
Description of key information
Study conducted to recognised testing guidelines with GLP certification.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.4
- at the temperature of:
- 35 °C
Additional information
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