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EC number: 214-507-1 | CAS number: 1137-42-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
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:
- 13 November 2018 to 14 November 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: White powder
Purity/Composition: 99.72%
Test item storage: At room temperature desiccated - Radiolabelling:
- no
- Test temperature:
- 35°C ± 1°C
- Details on study design: HPLC method:
- The principle of the test method is similar to that of the OECD guideline no. 117: "Partition coefficient (n-octanol/water), high performance liquid chromatography (HPLC) method". While passing through the column along with the mobile phase the test item interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test item is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established.
According to the guidelines, the determination of the Koc for test items that are ionized for at least 10% within pH 5.5 to 7.5 should be performed with both the ionized and non-ionized form. Therefore, the pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). Based on the calculations, the HPLC method was performed at pH 4 and pH 7.
Solutions of reference substances with known log Koc values based on soil adsorption data and the test item were analyzed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Koc value for the test item was calculated by substituting its mean log k’ in the calibration curve. The value of log Koc obtained from duplicate measurements was within ± 0.25 log units.
Analytical Method:
Analytical Conditions:
Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
Detector: Acquity UPLC TUV detector (Waters)
Column: Acquity UPLC HSS Cyano, 100 mm × 2.1 mm i.d., dp = 1.8 µm (Waters)
Column temperature: 35°C ± 1°C
Injection volume: 5 µL
Mobile phase : 55/45 (v/v) methanol/buffer pH 4 or 55/45 (v/v) methanol/buffer pH 7
Flow: 0.4 mL/min
UV detection: 210 nm - Details on test conditions:
- Buffer Solutions
Acetate buffer pH 4, 0.01 M Solution of 16.7% 0.01 M sodium acetate in water and 83.3% 0.01 M acetic acid in water. Buffer contained 0.0009% (w/v) sodium azide.
Phosphate buffer pH 7, 0.01 M Solution of 0.01 M potassium di-hydrogen-phosphate in water adjusted to pH 7 using 1N sodium hydroxide. Buffer contained 0.0009% (w/v) sodium azide. - Key result
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- pH 4
- Value:
- 0.021 dimensionless
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- pH 4
- Value:
- 2.33 dimensionless
- Key result
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- pH 7
- Value:
- 0.012 dimensionless
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- pH 7
- Value:
- 2.07 dimensionless
- Details on results (HPLC method):
- pH 4:
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 test item peak was observed.
The results of the HPLC method are given in Table 13. Figure 12 and Figure 6 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’ = 0.335 ´ log Koc – -0.799 (r = 0.98, n = 16).
pH 7
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 test item peak was observed.
The results of the HPLC method are given in Table 14. Figure 15 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’ = 0.327 ´ log Koc – -0.798 (r = 0.98, n = 16). - Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of 4-Hydroxy-benzophenone.
pH 4: Koc 210; log Koc 2.33
pH 7: Koc 120; log Koc 2.07 - Executive summary:
In this guideline (OECD 121) study conducted with GLP certification, the test material (EC 214-507-1) was determined to have the following adsorption coefficients:
pH 4 pH 7 Koc log Koc Koc log Koc Test item – peak 1 210 2.33 120 2.07
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 7.
Table 12
pKa Values of the Test Item
Acidic | |
PHENOL | pKa8.1 |
Table 13
pH 4: Koc of the Test Item
Substance | Retention time (min) | log Koc | Koc | ||
tr,1 | tr,2 | mean | |||
Formamide (t0) | 0.703 | 0.702 | 0.703 | ||
Acetanilide | 0.95 | 0.95 | 1.26 | ||
Monuron | 1.199 | 1.199 | 1.99 | ||
2,5-Dichloroaniline | 1.403 | 1.404 | 2.55 | ||
Naphthalene | 1.647 | 1.649 | 2.75 | ||
Benzoic acid phenylester | 1.963 | 1.966 | 2.87 | ||
Fenthion | 2.754 | 2.758 | 3.31 | ||
Phenanthrene | 3.049 | 3.054 | 4.09 | ||
4,4’-DDT | 8.111 | 8.16 | 5.63 | ||
Test item – peak 1 | 1.374 | 1.378 | 1.376 | 2.33 | 210 |
Table 14
pH 7: Koc of the Test Item
Substance | Retention time (min) | log Koc | Koc | ||
tr,1 | tr,2 | mean | |||
Formamide (t0) | 0.702 | 0.7 | 0.701 | ||
Acetanilide | 0.94 | 0.939 | 1.26 | ||
Monuron | 1.178 | 1.177 | 1.99 | ||
2,5-Dichloroaniline | 1.366 | 1.363 | 2.55 | ||
Naphthalene | 1.612 | 1.608 | 2.75 | ||
Benzoic acid phenylester | 1.93 | 1.924 | 2.87 | ||
Fenthion | 2.605 | 2.592 | 3.31 | ||
Phenanthrene | 2.915 | 2.901 | 4.09 | ||
4,4’-DDT | 7.335 | 7.292 | 5.63 | ||
Test item – peak 1 | 1.23 | 1.227 | 1.229 | 0.752 | 120 |
Description of key information
Study conducted to recognised testing guidelines with GLP certification.
Key value for chemical safety assessment
- Koc at 20 °C:
- 120
Additional information
Koc 120 at 20 °C at pH 7
Koc 210 at 20 °C at pH 4
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