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EC number: 270-109-8 | CAS number: 68411-20-1
- 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
- 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))
- Deviations:
- no
- Qualifier:
- equivalent or similar 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
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Test temperature:
- 25°C
- Details on study design: HPLC method:
- Preparation of the test solutions.
The dead time marker sodium nitrate and the calibration substances were dissolved in acetonitrile / demineralized water 9:1 (v/v). The test item was dissolved in acetonitrile. The concentration for the calibration substances was approximately 0.02 to 0.05 mg/ml. The concentration for the test item was approximately 0.5 mg/ml. - Analytical monitoring:
- yes
- Details on test conditions:
- The adsorption coefficient (K) is a partition coefficient and is defined as the ratio of the equilibrium concentrations of a dissolved substance in a two-phase system consisting of a sorbent (soil or sewage sludge) and an aqueous phase:
HPLC is performed on analytical columns packed with a commercially available cyano solid phase chemically bound onto silica. Chemicals injected onto such a column move along it by partitioning between the mobile solvent phase and the stationary cyano-phase. The chemicals are retained in proportion to their solid phase-water partition coefficient, with water-soluble chemicals eluted first and soil (sludge)-soluble chemicals last. This enables the relationship between the retention time on a cyano phase column and the soil(sludge/water adsorption coefficient to be established. The adsorption coefficient is deduced from the capacity factor (k), given by the expression where, tR is the retention time of the test item, and t0 is the dead-time, i.e. the average time a solvent molecule needs to pass the column. Quantitative analytical methods are not required; only the determination of retention times is necessary.
The HPLC method enables partition coefficients to be estimated in the log Koc range between 1.3 and 5. pH has a significant influence on sorption behaviour in particular for polar substances. For agricultural soils or tanks of sewage treatment plants pH normally varies between pH 5.5 and 7.5. For this reason the test is performed at pH 6 (adding citrate buffer to the mobile phase). In case more than 10 % of the test item is dissociated at pH 6, a second test has to be performed at a pH where test item is undissociated. The pKa value of Butanal, reaction products with aniline is:
3.19 ±0.38 for reaction product 1
3.48 ±0.70 for reaction product 2
3.93 ±0.50 for reaction product 3
4.79 ±0.50 for reaction product 4
3.76 ±0.50 for reaction product 5
2.69 ±0.50 for reaction product 6
(calculated with the software ACD/pKa v 7.0 at the structure of the test item). Therefore the non-ionized form of Butanal, reaction products with aniline exists at a pH value > 5.79 and the test can be carried out at pH 6. - Type:
- log Koc
- Value:
- 2.78
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 4.02
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 4.97
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 5.16
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 5.8
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 6.51
- Temp.:
- 25 °C
- Details on results (HPLC method):
- Range of main peaks of the test item Butanal, reaction products with aniline determined by HPLC, RT = 3.2 - 5.8 minutes (Log Koc = 2.8 - 6.5)
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding Log Koc. (LogKoc = 4.9) - Statistics:
- The log Koc value was calculated with the software PCKOCWIN v1.66 assuming the nonionic form. PCKOCWIN is owned by the U.S.Environmental Protection Agency.
Log Koc Prediction of six reaction products with aniline:
Result 1: log Koc = 3.64
Result 2: log Koc = 4.54
Result 3: log Koc = 5.36
Result 4: log Koc = 5.48
Result 5: log Koc = 5.36
Result 6: log Koc = 5.36 - Validity criteria fulfilled:
- yes
- Remarks:
- Five calibration standards with log Koc from 1.45 - 4.09 are established. Additionally a new reference substance was used in this test.
- Conclusions:
- The adsorption coefficient (Koc) of the test item was determined according to EU Method C.19 which is equivalent or similar to OECD Guideline 121.
The range of main peaks of the test item determined by HPLC (RT = 3.2 - 5.8 minutes) yielded a Log Koc = 2.8 - 6.5.
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding yielded a mean Log Koc of 4.9 (concentration-weighted mean value). - Executive summary:
The adsorption coefficient (Koc) of the test item was determined according to the HPLC method at 40 °C. In order to comply with the guideline OECD 121 and considering environmental relevance, pH 6 was chosen as pH value for the buffer. The reference Koc-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Koc- values of reference substances determined at 25 °C. For the determination of the adsorption coefficient (Koc) five calibration standards with log Koc from 1.45 - 4.09 are established in the EG-test method. Additionally a new reference substance 9,10-Dimethyl-1,2-benzanthracene (7,12-Dimethylbenzanthracene) was used in this test. The experimental value of log Koc = 5.37 for 9,10-Dimethyl-1,2-benzanthracene was published by Donald A. Bahnick and William J. Doucette in the “Chemosphere, Vol. 17, No. 9, pp 1703-1715, 1988”. The chromatogram of the test item Butanal, reaction products with aniline showed a resolved band of 6 signals. 3 signals were eluted between 4.5 and 5.8 minutes. No calibration substance with a Koc–value above the value for these signals of the test item was available. For this reason the results for these signals were extrapolated. Although the determined value does not exactly meet the range of application of the test guideline (1.3 – 5), we consider the value as valid (measurement uncertainty +/- 0.5 log units). For adsorption coefficient of the test item Butanal, reaction products with aniline determined by HPLC follows:
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding Log Koc = 4.9.
The range of main peaks of the test item Butanal, reaction products with aniline determined by HPLC, RT = 3.2 - 5.8 minutes yielded a Log Koc = 2.8 - 6.5)
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding yielded a mean Log Koc of 4.9 (concentration-weighted mean value).
Reference
Partition coefficient of main peaks of the test item Butanal, reaction products with aniline determined by HPLC, calculated with area % and their correspondence Log Koc.
Retention time = min. | Area % | Log Koc | Log Koc (averange value of all peaks) |
3.249 | 1.4499 | 2.78 | |
3.845 | 21.5323 | 4.02 | |
4.457 | 33.4399 | 4.97 | |
4.603 | 30.7996 | 5.16 | |
5.138 | 8.0649 | 5.80 | |
5.837 | 4.5935 | 6.51 | |
Sum: 99.9 | 4.9 |
Description of key information
The adsorption coefficient (Koc) of the test item was determined according to EU Method C.19 which is equivalent or similar to OECD Guideline 121.
The range of main peaks of the test item determined by HPLC (RT = 3.2 - 5.8 minutes) yielded a Log Koc = 2.8 - 6.5.
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding yielded a mean Log Koc of 4.9 (concentration-weighted mean value).
Key value for chemical safety assessment
- Koc at 20 °C:
- 79 433
Additional information
The adsorption coefficient (Koc) of the test item was determined according to the HPLC method at 40 °C. In order to comply with the guideline OECD 121 and considering environmental relevance, pH 6 was chosen as pH value for the buffer. The reference Koc-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Koc- values of reference substances determined at 25 °C. For the determination of the adsorption coefficient (Koc) five calibration standards with log Koc from 1.45 - 4.09 are established in the EG-test method. Additionally a new reference substance 9,10-Dimethyl-1,2-benzanthracene (7,12-Dimethylbenzanthracene) was used in this test. The experimental value of log Koc = 5.37 for 9,10-Dimethyl-1,2-benzanthracene was published by Donald A. Bahnick and William J. Doucette in the “Chemosphere, Vol. 17, No. 9, pp 1703-1715, 1988”. The chromatogram of the test item Butanal, reaction products with aniline showed a resolved band of 6 signals. 3 signals were eluted between 4.5 and 5.8 minutes. No calibration substance with a Koc–value above the value for these signals of the test item was available. For this reason the results for these signals were extrapolated. Although the determined value does not exactly meet the range of application of the test guideline (1.3 – 5), we consider the value as valid (measurement uncertainty +/- 0.5 log units). For adsorption coefficient of the test item Butanal, reaction products with aniline determined by HPLC follows:
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding Log Koc = 4.9.
The range of main peaks of the test item Butanal, reaction products with aniline determined by HPLC, RT = 3.2 - 5.8 minutes yielded a Log Koc = 2.8 - 6.5)
Adsorption coefficient of main peaks of Butanal, reaction products with aniline determined by HPLC, calculated with area % and their corresponding yielded a mean Log Koc of 4.9 (concentration-weighted mean value).
[LogKoc: 4.9]
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