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EC number: 218-451-9 | CAS number: 2155-60-4
- 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:
- 23 June 2016
- 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:
- 2008
- 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:
- 2001
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil
- Radiolabelling:
- no
- Details on study design: HPLC method:
- CALCULATION OF PKA
-Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International, USA) for the logarithm range of 1 - 14.
-Result: pKa acidic: none; pKa basic: none.
HPLC CONDITIONS
- Based on the calculated pKa values, the mobile phase was not buffered.
- Instrument: Acquity UPLC system (Waters, USA)
- Detector: Acquity UPLC TUV detector (Waters, USA)
- Column: Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 μm (Waters, USA)
- Column temperature: 35°C ± 1°C
- Mobile phase: 55/45 (v/v) methanol/water
- Flow: 0.4 mL/min
- Injection volume: 5 μL
- UV detection: 210 nm
UNRETAINED SUBSTANCE, REFERENCE SUBSTANCES AND TEST SUBSTANCE SOLUTIONS
- Unretained substance: formamide.
- Reference substances with known log Koc values in the range 1.26 - 5.63: see the table in Results and Discussion.
- Solutions of the unretained substance and of the mixture of reference substances were prepared in mobile phase.
- A 1000 mg/L stock solution of the test item was prepared in methanol. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The final concentration of the test item solution was 10.0 mg/L.
INJECTIONS
- Solutions of the unretained substance, the reference substances and the test substance were injected in duplicate.
- Blank solutions (55/45 (v/v) methanol/water) were analysed by single injection.
DATA HANDLING
- Dead time (t0)= mean retention time of the unretained substance
- Duplicate capacity factors (k') for each reference substance were calculated from the retention times (tr): k'= (tr-t0)/t0
- Log k’ values of the references substances were plotted against the known log Koc values.
- Linear regression analysis (least squares method) resulted in the following regression line: log k’ = 0.322 x log Koc– 0.804 (r=0.98, n=16)
- Capacity factor (k') of the test substance was calculated from its retention time and the dead time.
- Log Koc of the substance was calculated by substituting its mean log k’ in the regression line. - Key result
- Type:
- log Koc
- Value:
- 3.28 dimensionless
- Temp.:
- 20 °C
- Remarks on result:
- other: Koc= 1.9E03 L/kg
- Details on results (HPLC method):
- The chromatogram of the test substance solution showed one peak with a retention time of 2.2 minutes.
- Conclusions:
- The log Koc for the substance was determined to be 3.28 (Koc= 1.9E03).
- Executive summary:
The HPLC estimation method based on soil-adsorption reference data was used for the determination of the adsorption coefficient (Koc) of the substance. The mobile phase was 55/45 (v/v) methanol/water and the wavelength of detection 210 nm. Duplicate measurements were performed. The chromatogram of the test substance solution (10 mg/L) showed one peak with a retention time of 2.2 minutes. The log Koc for the substance was determined to be 3.28 (Koc= 1.9E03). The study was performed in accordance with EC C.9 and OECD 121 and in compliance with GLP.
Reference
Table: Results Adsorption coefficient (HPLC estimation method):
Substance |
tr,1 (min) |
tr, 2 (min) |
Mean tr (min) |
Log Koc |
Koc |
Formamide (t0) |
0.792 |
0.792 |
0.792 |
|
|
Acetanilide |
1.060 |
1.057 |
|
1.26 |
|
Monuron |
1.321 |
1.321 |
|
1.99 |
|
2,5-Dichloroaniline |
1.515 |
1.511 |
|
2.55 |
|
Naphthalene |
1.773 |
1.768 |
|
2.75 |
|
Benzoic acid phenylester |
2.080 |
2.077 |
|
2.87 |
|
Fenthion |
2.844 |
2.828 |
|
3.31 |
|
Phenanthrene |
3.120 |
3.124 |
|
4.09 |
|
4,4’-DDT |
7.928 |
7.859 |
|
5.63 |
|
Test item |
2.2 |
2.212 |
2.206 |
3.28 |
1.9 x 103 |
Note: log Koc values for the reference substances are mentioned in OECD TG 121 and are based on soil adsorption data.
Description of key information
The HPLC estimation method based on soil-adsorption reference data was used for the determination of the adsorption coefficient (Koc) of the substance. The mobile phase was 55/45 (v/v) methanol/water and the wavelength of detection 210 nm. Duplicate measurements were performed. The chromatogram of the test substance solution (10 mg/L) showed one peak with a retention time of 2.2 minutes. The log Koc for the substance was determined to be 3.28 (Koc= 1.9E03 L/kg).The study was performed in accordance with EC C.9 and OECD 121 and in compliance with GLP.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 900
Additional information
The sorption coefficient of dibutyl itaconate was also studied in a GLP compliant adsorption batch equilibrium test (OECD 106) with three soils.
Before the kinetics experiment started, three preliminary tests were conducted in order to determine a suitable soil:solution ratio, the stability of the test item and the sorption to the container material. It was cocluded that the optimal soil:solution ratio for the kinetics experiment was 1:200. The test item was shown to be stable and did not adsorb significantly onto the test vessel wall.
In the 48h kinetics experiment no adsorption equilibrium could be reached and therefore it was decided not to perform the isotherm experiment. Based on the results of this study, no adsorption constant could be derived for the test item. The Koc was subsequently determined by a HPLC method (OECD 121).
[LogKoc: 3.28]
[LogKoc: 3.28]
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