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EC number: 222-389-8 | CAS number: 3457-61-2
- 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:
- From 14/10/2011 to 17/10/2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- This study was performed according to OECD Guideline 121 with GLP statement. All validity criteria were fulfilled. However, as a non specific detector was used, no guarantee about respective proportions of components is be provided, nor attempt of identification of peaks.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- 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))
- Deviations:
- no
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- 2011-03-07
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
PHYSICO-CHEMICAL PROPERTIES
- Water solubility: < 1 mg/L according to SDS
- Density at 20°C: 932 Kg/m^3 - Radiolabelling:
- no
- Test temperature:
- The temperature during the analytical sequence was 30°C.
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Agilent HPLC pump
- Type, material and dimension of analytical (guard) column: Agilent Zorbax CN, particule size = 5 µm, mobile phase = methanol-water 55-45 v/v pH 7.5 at 30°C, flow rate = 0.25 mL/min, injected volume = 5 µL, length = 15 cm, internal diameter = 2.1 mm, wavelength analysis = 210 nm.
- Detection system: UV visible detector (210 nm)
MOBILE PHASES
- Type: methanol-water 55-45 v/v
- pH: 7.5 at 30°C
- Solutes for dissolving test and reference substances: methanol
DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column (formamide)
REFERENCE SUBSTANCES
- Identity: Formamide, Acetanilide, Methyl benzoate, Triadimenol, Naphtalene, Phenanthrene, 1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane.
DETERMINATION OF RETENTION TIMES
- Injected volume: 5 µL.
- Injection sequence: mixture of the analytical reference items (3 times), blank methanol, test item (3 times).
REPETITIONS
- Number of determinations: 3
EVALUATION
- Calculation of capacity factors k': k'=(tr-t0)/t0 where tr = HPLC retention time of test and reference substance (minutes), t0 = HPLC dead time (minutes).
- Determination of the log Koc value: log Koc = a + b x log k' where the a and b regression coefficients are obtained by linearly regressing the log of partition coefficients of reference substances against the log of capacity factors of the same substances. - Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- Computational methods:
- Not applicable
- Type:
- log Koc
- Value:
- 3.3
- Temp.:
- 30 °C
- Remarks on result:
- other: 3.30; 3.31; 3.30 (3 determinations)
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration: See table 5.4.1/1 in "Any other information on results incl. tables".
- Details of fitted regression line (log k' vs. log Koc): log Koc = 3.1585 log k' + 2.8625 with R² = 0.9753
- Graph of regression line attached and chromatograms : See in "Attached background material"
- Average retention data for test substance: 4.42 min (4.42; 4.43; 4.42 minutes, for the 3 determinations). See table 5.4.1/2 in "Any other information on results incl. tables") - Adsorption and desorption constants:
- Not applicable
- Recovery of test material:
- Not applicable
- Concentration of test substance at end of adsorption equilibration period:
- Not applicable
- Concentration of test substance at end of desorption equilibration period:
- Not applicable
- Details on results (Batch equilibrium method):
- Not applicable
- Statistics:
- Not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- Log Koc = 3.30 (3.30; 3.31 and 3.30 for the three determinations).
- Executive summary:
The adsorption/desorption behaviour of the test substance on soil and sewage sludge was evaluated in a study performed in accordance with OECD testing guideline 121 and GLP requirements.
The test item is injected on a liquid chromatography system where a partition occurs between the stationary phase of the column and the eluent phase (methanol-water 55 -45 v/v). Chemicals are retained according to their adsorption coefficient. Therefore, a relation exists between the retention time and the adsorption coefficient of a chemical product. A correlation of log k' (capacity factor k') versus log Koc is plotted for the appropriate reference substances (Formamide, Acetanilide, Methyl benzoate, Triadimenol, Naphtalene, Phenanthrene and 1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane). The regression equation is performed at regular intervals, so that account can be taken of possible changes in column performance. Three determinations are performed and the value retained for log Koc of the test item is the mean of the three values obtained.
During the analysis, the temperature was 30°C and the pH value was 7.5.
Using the capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:
Log Koc = 3.1585 log k' + 2.8625 with R² = 0.9753.
Results:
The test substance contains 3 components (from 1 to 3) based on the chromatograms obtained. The mass spectrometry profile confirmed that the UV peak n°3 corresponds to the test item.
Retention time for the peak n°3 (min) : 4.42; 4.43 and 4.42 minutes for the three determinations.
Area % (UV, 210 nm): between 88.88 to 88.91%.
Log Koc: 3.30; 3.31 and 3.30 for the three determinations (average log Koc = 3.30).
All validity criteria were fulfilled. However, as a non specific detector was used, no guarantee about respective proportions of components is be provided, nor attempt of identification of peaks.
Reference
Table 5.4.1/1: Results for the reference substances
Products |
Mean retention time (min) |
Value of log k’ |
Value of log Koc |
Formamide |
1.86 |
- |
- |
Acetanilide |
2.31 |
-0.61630043 |
1.25 |
Methyl benzoate |
2.76 |
-0.31527043 |
1.80 |
Triadimenol |
3.36 |
-0.09342169 |
2.40 |
Naphtalene |
3.98 |
0.056822917 |
2.75 |
Phenanthrene |
6.74 |
0.418906878 |
4.09 |
DDT |
13.2 |
0.785100110 |
5.63 |
Values were calculated as the mean of 3 determinations. Using the capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:
log Koc = 3.1585 log k' + 2.8625 with R² = 0.9753
Table 5.4.1/2: Results for the test substance
Peak number |
Retention time, min. |
Area % (UV 210 nm) |
Log Koc |
1 |
2.55 |
2.38 |
1.50 |
2.55 |
2.36 |
1.50 |
|
2.55 |
2.36 |
1.50 |
|
2 |
3.65 |
8.74 |
2.81 |
3.65 |
8.74 |
2.81 |
|
3.65 |
8.73 |
2.81 |
|
3 |
4.42 |
88.88 |
3.30 |
4.43 |
88.90 |
3.31 |
|
4.42 |
88.91 |
3.30 |
Log Koc were calculated using the regression equation ( log Koc = 3.1585 log k' + 2.8625) with the corresponding retention time. The value of the log Koc is 3.30 for the most important peak corresponding to the test item. This result issued from the 3 determinations is in the guideline tolerance for repeatability (+/- 0.25 log units).
Description of key information
OECD 121, GLP, key study, validity 2:
Log Koc = 3.30 at 30°C.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 995.3
Additional information
One valid key study is available to assess the adsorption/desorption behaviour of the test substance on soil and sewage sludge. This study was performed in accordance with OECD testing guideline 121 and GLP requirements.
The test item is injected on a liquid chromatography system where a partition occurs between the stationary phase of the column and the eluent phase (methanol-water 55 -45 v/v). Chemicals are retained according to their adsorption coefficient. Therefore, a relation exists between the retention time and the adsorption coefficient of a chemical product. A correlation of log k' (capacity factor k') versus log Koc is plotted for the appropriate reference substances. During the analysis, the temperature was 30°C and the pH value was 7.5. Using the capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:
Log Koc = 3.1585 log k' + 2.8625 with R² = 0.9753.
The test substance contains 3 components (from 1 to 3) based on the chromatograms obtained. The mass spectrometry profile confirmed that the UV peak n°3 corresponds to the test item. The retention times for the peak n°3 were 4.42; 4.43 and 4.42 minutes for the three determinations, corresponding to area comprised between 88.88 to 88.91% (UV, 210 nm). Log Koc, calculated using the precedent regression equation with the corresponding retention times, were 3.30; 3.31 and 3.30 for the three determinations. The average log Koc was 3.30.
All validity criteria were fulfilled. However, as a non specific detector was used, no guarantee about respective proportions of components is be provided, nor attempt of identification of peaks.
[LogKoc: 3.3]
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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