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EC number: 701-003-6 | CAS number: -
- 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:
- 06 September 2016 to 19 May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same 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:
- European Community (EC), EC no. 440/2008, Part C: Methods for the Determination of Ecotoxicity, Guideline C.19: “Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)”, Official Journal of the European Union no. L142, May 31, 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:
- Organization for Economic Co-operation and Development (OECD), OECD Guideline for the Testing of Chemicals no. 121: "Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)”, January 22, 2001.
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil
- Specific details on test material used for the study:
- No further details specified in the study report.
- Radiolabelling:
- no
- Test temperature:
- Column temperature 35°C ± 1°C
- Details on study design: HPLC method:
- Performance of the study
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.
The test item is a UVCB. In order to determine whether the N,N-bis(2-hydroxypropyl) tallow amide compounds in the test item are ionised for 10% or more in the pH range 5.5-7.5, the pKa values of the C16:0 and C18:1 compounds were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). The calculations showed that the N,N-bis(2-hydroxypropyl) tallow amide compounds in the test item do not have pKa values in the pH range 1-14 and that in this pH range they are in their non-ionised form. The HPLC analysis was therefore performed without buffering of the mobile phase (neutral pH).
Solutions of reference substances with known log Koc values based on soil adsorption data and the test item were analysed. 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 PDA 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
Mobile phase:
A - methanol
B - water
Gradient:
Time %A %B
[minutes]
0 55 45
10 55 45
10.1 100 0
40 100 0
40.1 55 45
50 55 45
Flow: 0.4 mL/min
Injection volume: 1 μL
UV detection: 210 nm
Preparation of the solutions
Solution of the unretained compound
A 5.0 g/L stock solution of formamide (99.2%, [75-12-7], Alfa Aesar, Karlsruhe, Germany) in methanol was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The formamide blank solution was 55/45 (v/v) methanol/water.
Reference substance solutions
Stock solutions of the reference substances at concentrations of approximately 1 g/L in methanol were used. The stock solutions were diluted to obtain an end solution of 55/45 (v/v) methanol/water. The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/water.
Test solution
A 1000 mg/L solution of the test item was prepared in methanol. The test item blank solution was methanol.
Injections
The reference substance and test item solutions were injected in duplicate. Blank solutions were analysed by single injection. - Key result
- Type:
- Koc
- Value:
- > 250 000 - < 2 100 000 dimensionless
- pH:
- 7
- Key result
- Type:
- log Koc
- Value:
- > 5.4 - < 6.3 dimensionless
- pH:
- 7
- Details on results (HPLC method):
- Determination of the Koc
In the chromatogram of the test solution, six major and several smaller test item peaks were observed. Peak area percentages were not calculated since compounds did not all elute in the isocratic part of the analysis.
The smaller peaks were observed at a retention time between 1.1 and 11.8 minutes.
The equation of the regression line was: log k’ = 0.315 x log Koc – 0.850 (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 MLA-3202.
The Koc and log Koc values of the test item at neutral pH were:
Koc Log Koc
Test item – peak 1 2.5E+5 5.4
Test item – peak 2 6.4E+5 5.8
Test item – peak 3 1.1E+6 6.1
Test item – peak 4 2.1E+6 6.3
Test item – peak 5 >2.1E+6 >6.3
Test item – peak 6 >2.1E+6 >6.3 - Executive summary:
The purpose of the study was to determine the following physico-chemical properties for MLA-3202:
Adsorption coefficient
The study was performed in accordance with the following guideline:
European Community (EC), EC no. 440/2008, Part C: Methods for the Determination of Ecotoxicity, Guideline C.19: “Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)”, Official Journal of the European Union no. L142, May 31, 2008.
Organization for Economic Co-operation and Development (OECD), OECD Guideline for the Testing of Chemicals no. 121: "Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)”, January 22, 2001.
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.
The test item is a UVCB. In order to determine whether the N,N-bis(2-hydroxypropyl) tallow amide compounds in the test item are ionised for 10% or more in the pH range 5.5-7.5, the pKa values of the C16:0 and C18:1 compounds were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). The calculations showed that the N,N-bis(2-hydroxypropyl) tallow amide compounds in the test item do not have pKa values in the pH range 1-14 and that in this pH range they are in their non-ionised form. The HPLC analysis was therefore performed without buffering of the mobile phase (neutral pH).
Solutions of reference substances with known log Koc values based on soil adsorption data and the test item were analysed. 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.
Results
In the chromatogram of the test solution, six major and several smaller test item peaks were observed. Peak area percentages were not calculated since compounds did not all elute in the isocratic part of the analysis.
The smaller peaks were observed at a retention time between 1.1 and 11.8 minutes.
The equation of the regression line was: log k’ = 0.315 x log Koc – 0.850 (r = 0.98, n = 16).
Conclusion
The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of MLA-3202.
The Koc and log Koc values of the test item at neutral pH were:
Koc
Log Koc
Test item – peak 1
Test item – peak 2
Test item – peak 3
Test item – peak 4
Test item – peak 5
Test item – peak 6
2.5 x 105
6.4 x 105
1.1 x 106
2.1 x 106
>2.1 x 106
>2.1 x 106
5.4
5.8
6.1
6.3
>6.3
>6.3
Reference
Kocof the test item
Substance |
tr,1 [min] |
tr,2 [min] |
Mean tr (n=2) |
Log Koc |
Koc |
Formamide (t0)
Acetanilide Monuron 2,5-Dichloroaniline Naphthalene Benzoic acid phenylester Fenthion Phenanthrene 4,4’-DDT
Test item – peak 1 Test item – peak 2 Test item – peak 3 Test item – peak 4 Test item – peak 5 Test item – peak 6 |
0.667
0.869 1.056 1.194 1.376 1.606 2.100 2.327 5.529
5.387 7.014 8.288 9.866 11.684 11.970 |
0.673
0.869 1.057 1.201 1.385 1.613 2.121 2.347 5.611
5.405 7.046 8.333 9.923 11.685 11.970 |
0.670
5.396 7.030 8.311 9.895 11.685 11.970 |
1.26 1.99 2.585 2.75 2.87 3.31 4.09 5.63
5.4 5.81 6.11 6.31 >6.3 >6.3 |
2.5 x 105 6.4 x 105 1.1 x 106 2.1 x 106 >2.1 x 106 >2.1 x 106 |
Description of key information
The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of MLA-3202.
The Koc and log Koc values of the test item at neutral pH were:
|
Koc |
Log Koc |
Test item – peak 1 Test item – peak 2 Test item – peak 3 Test item – peak 4 Test item – peak 5 Test item – peak 6 |
2.5 x 105 6.4 x 105 1.1 x 106 2.1 x 106 >2.1 x 106 >2.1 x 106 |
5.4 5.8 6.1 6.3 >6.3 >6.3 |
Key value for chemical safety assessment
- Koc at 20 °C:
- 6 400 000
Additional information
The purpose of the study was to determine the following physico-chemical properties for MLA-3202:
Adsorption coefficient
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.
The test item is a UVCB. In order to determine whether the N,N-bis(2-hydroxypropyl) tallow amide compounds in the test item are ionised for 10% or more in the pH range 5.5-7.5, the pKa values of the C16:0 and C18:1 compounds were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). The calculations showed that the N,N-bis(2-hydroxypropyl) tallow amide compounds in the test item do not have pKa values in the pH range 1-14 and that in this pH range they are in their non-ionised form. The HPLC analysis was therefore performed without buffering of the mobile phase (neutral pH).
Solutions of reference substances with known log Koc values based on soil adsorption data and the test item were analysed. 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.
Results
In the chromatogram of the test solution, six major and several smaller test item peaks were observed. Peak area percentages were not calculated since compounds did not all elute in the isocratic part of the analysis.
The smaller peaks were observed at a retention time between 1.1 and 11.8 minutes.
The equation of the regression line was: log k’ = 0.315 x log Koc – 0.850 (r = 0.98, n = 16).
[LogKoc: 6.3]
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