Registration Dossier
Registration Dossier
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EC number: 201-612-2 | CAS number: 85-52-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- 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:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Version / remarks:
- March 04, 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Version / remarks:
- January 22, 2001.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC Technical Guidance Document on Risk Assessment Part III Chapter 4.3: Use of (Quantitative) Structure Activity Relationships ((Q)SARs) - Soil and Sediment Sorption
- Version / remarks:
- 2003
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Specific details on test material used for the study:
- Appearance: Off-white powder
Purity/Composition: 98.8%
Test item storage: At room temperature - Radiolabelling:
- no
- Test temperature:
- 35 °C
- Analytical monitoring:
- no
- Key result
- Type:
- log Koc
- Value:
- 1.83
- pH:
- 2
- Key result
- Type:
- Koc
- Value:
- 67
- pH:
- 2
- Key result
- Type:
- log Koc
- Value:
- < 1.26
- pH:
- 7
- Key result
- Type:
- Koc
- Value:
- < 18
- pH:
- 7
- Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference was applied for the determination of the adsorption coefficient (Koc) of 2-Benzoylbenzoic acid.
The Koc and log Koc values of the test item at pH 2 and pH 7 were:
pH 2: Koc = 67, Log Koc = 1.83
pH 7: Koc = < 18, Log Koc < 1.26 - Executive summary:
In this guideline (OECD 121) study conducted with GLP certification, the test material (EC 201-612-2) was determined to have the following adsorption coefficients:
pH 2 pH 7 Koc log Koc Koc log Koc Test item 67 1.83 < 18 <1.26
Reference
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 12.
Table 12
pKa Values of the Test Item
| Acidic | |
| ARCOOH | pKa3.6 |
Koc HPLC Method
pH 2
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 10 and Figure 11, respectively. In the chromatogram of the test solution, one test item peak was observed.
The results of the HPLC method are given in Table 13. Figure 12 shows the calibration curve of the log k’ of the reference substances as function of log Koc. The equation of the regression line was: log k’ = 0.309 × log Koc – 0.814 (r = 0.983, n = 14).
Table 13
pH 2: Koc of the Test Item
| Substance | Retention time (min) | log Koc | Koc | ||
| tr,1 | tr,2 | mean | |||
| Formamide (t0) | 0.696 | 0.694 | 0.695 | ||
| Acetanilide | 0.91 | 0.908 | 1.26 | ||
| Monuron | 1.113 | 1.105 | 1.99 | ||
| Naphthalene | 1.452 | 1.434 | 2.75 | ||
| Benzoic acid phenylester | 1.711 | 1.682 | 2.87 | ||
| Fenthion | 2.265 | 2.214 | 3.31 | ||
| Phenanthrene | 2.484 | 2.43 | 4.09 | ||
| 4,4’-DDT | 5.887 | 5.672 | 5.63 | ||
| Test item | 1.087 | 1.087 | 1.087 | 1.83 | 6.7 × 101 |
pH 7
UPLC-UV chromatograms of the test item solution and the corresponding blank are shown in Figure 13 and Figure 14, respectively. In the chromatogram of the test item solution, one peak with a retention time of 0.497 minutes was observed. Under the same analytical conditions, the retention time of acetanilide (log Koc = 1.26) was 0.902 minutes. It was concluded that the log Koc of test item was < 1.26 (Koc < 1.82 × 101).
Table 14
pH 7: Koc of the Test Item
| Substance | Retention time (min) | log Koc | Koc | ||
| tr,1 | tr,2 | mean | |||
| Acetanilide | 0.901 | 0.903 | 0.902 | 1.26 | |
| Test item | 0.498 | 0.495 | 0.497 | < 1.26 | < 1.8 × 101 |
Description of key information
Study conducted to recognised testing guidelines with GLP certification.
Key value for chemical safety assessment
- Koc at 20 °C:
- 67
Additional information
| pH 2 | pH 7 | |||
| Koc | log Koc | Koc | log Koc | |
| Test item | 67 | 1.83 | < 18 | <1.26 |
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