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EC number: 291-443-0 | CAS number: 90411-66-8
- 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
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 29 Dec 2017 - 9 Feb 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guidelineopen allclose all
- 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:
- 22 January 2001
- Deviations:
- no
- 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:
- 4 March 2016
- 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
Test material
- Reference substance name:
- Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
- EC Number:
- 291-443-0
- EC Name:
- Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
- Cas Number:
- 90411-66-8
- IUPAC Name:
- Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
- Test material form:
- liquid
Constituent 1
- Radiolabelling:
- no
Study design
- Test temperature:
- 35°C ± 1°C
HPLC method
- Details on study design: HPLC method:
- EQUIPMENT
- Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
- Detector: Acquity UPLC TUV detector (Waters)
- Column: Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 µm (Waters)
- Column temperature: 35°C ± 1°C
- Injection volume: 5 µL
- Solvent A: methanol
- Solvent B: Phosphate buffer pH 7, 0.01 M
- Gradient: see below.
- Flow: 0.4 mL/min
- UV detection: 210 nm
MOBILE PHASES
- Reference Substance Solution with log Koc 5.63:
A stock solution of 4,4’-DDT (98.7%, [50-29-3], Sigma-Aldrich, Steinheim, Germany) at concentrations of approximately 1 g/L in methanol was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/buffer pH 7.
The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/
buffer pH 7.
- Test Solution:
A 1000 mg/L stock solution of the test item was prepared in methanol. The stock solution was 10 fold diluted to 55/45 (v/v) methanol/buffer pH 7. The final concentration of the test item solution was 100 mg/L.
The test item blank solution was 55/45 (v/v) methanol/buffer pH 7.
- Sample Injections:
Reference substance and test item solutions were injected in duplicate. Blank solutions were analyzed by single injection.
REFERENCE SUBSTANCES
- Identity: 4,4’-DDT (98.7%, [50-29-3], Sigma-Aldrich, Steinheim, Germany)
REPETITIONS
- Number of determinations: 2
PERFORMANCE AND EVALUATION
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. Because the test item is a mixture, the pKa values of the test item could not be calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). Therefore, it was decided to perform the test at pH 7.
Solutions of one reference substance based on soil adsorption data and the test item were analyzed. Based on the retention times of the compounds the Koc and log Koc values of the test item were determined.
Results and discussion
Adsorption coefficientopen allclose all
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- > 5.63 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- > 5.63 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
Results: HPLC method
- Details on results (HPLC method):
- UPLC-UV chromatograms of the test item solution and the corresponding blank are shown in Figure 6 and Figure 7, respectively. In the chromatogram of the test item solution, five peaks with a retention time of 20.9, 21.7, 21.8, 22.6 and 23.2 minutes were observed. Under the same analytical conditions, the retention time of 4,4’-DDT (log Koc = 5.63) was 5.6 minutes. It was concluded that the log Koc of test item was > 5.63 (Koc > 4.3 E10+5).
Any other information on results incl. tables
pH 7: Koc of the Test Item
Substance | Retention time (min) | log Koc | Koc | ||
tr,1 | tr,2 | mean | |||
4,4’-DDT | 5.638 | 5.663 | 5.651 | 5.63 | |
209079 – peak 1 | 20.852 | 20.871 | 20.862 | > 5.63 | > 4.3´105 |
209079 – peak 2 | 21.694 | 21.698 | 21.696 | > 5.63 | > 4.3´105 |
209079 – peak 3 | 21.831 | 21.834 | 21.833 | > 5.63 | > 4.3´105 |
209079 – peak 4 | 22.584 | 22.559 | 22.572 | > 5.63 | > 4.3´105 |
209079 – peak 5 | 23.151 | 23.15 | 23.151 | > 5.63 | > 4.3´105a |
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The log Koc of the test material was determined to be >5.63 at pH 7 and 35 °C under the conditions of the test.
- Executive summary:
In this guideline (OECD 121) study the adsoprtion coefficient of the test material (EC 291-443-0) was determined to be log Koc >5.63 at pH 7 and 35 °C. The test was conducted using the HPLC estimation methodology.
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