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EC number: 412-260-6 | CAS number: 52658-19-2 MONO 442
- 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2009
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: The Koc value was estimated by calculation using the software KOCWIN v 2.00.
- Qualifier:
- according to guideline
- Guideline:
- other: KOCWIN v 2.00
- Deviations:
- not applicable
- GLP compliance:
- no
- Type of method:
- other: calculated (KOCWIN v 2.0)
- Test temperature:
- not applicable
- Analytical monitoring:
- not required
- Computational methods:
- - Adsorption coefficient per organic carbon (Koc): calculated using the software KOCWIN v 2.00
- Key result
- Type:
- log Koc
- Value:
- 3.262 dimensionless
- Remarks on result:
- other: for Constituent 1 and Constituent 2
- Details on results (HPLC method):
- not applicable
- 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
- Transformation products:
- not specified
- Details on results (Batch equilibrium method):
- see below
- Validity criteria fulfilled:
- yes
- Conclusions:
- Under the study conditions, the estimated log Koc for the constituents 1 and 2 was 3.2662.
- Executive summary:
A study was conducted to determine adsorption / desorption partition coefficient using QSAR modelling by KOCWIN v 2.0. Under the study conditions, the estimated log Koc for the constituents 1 and 2 was 3.2662 (US EPA, 2014).
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From August 25, 2011 to August 29, 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline 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
- 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
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Radiolabelling:
- no
- Test temperature:
- 35°C +/- 1°C
- Details on study design: HPLC method:
- Analytical conditions
Instrument: Alliance Separation Module 2695 (Waters, Milford, MA, USA)
Detector: Dual λ Absorbance Detector 2487 (Waters)
Column: Hypersil BDS-CN, 150 mm x 4.6 mm i.d., dp = 5 µm (Thermo Fisher Scientific, Waltham, MA, USA)
Column temperature: 35°C +/- 1°C
Mobile phase: 30/70 (v/v) methanol/water
Flow: 1 ml/min
Injection volume: 10 µl
UV detection: 210 nm
Preparation of the solutions
All solutions containing the test substance were protected from light.
Solution of the unretained compound: A 4.81 g/l stock solution of formamide (99.8%, CAS Number: 75-12-7, Acros Organics, Geel, Belgium) in methanol was used. The stock solution was diluted to obtain an end solution of 30/70 (v/v)/water.
The formamide blank solution was 30/70 (v/v) methanol/water.
Reference substance solutions: Stock solutions of the reference substances at concentrations of approximately 7 g/l in methanol were used. The stock solutions were diluted to obtain an end solution of 30/70 (v/v) methanol/water.
The blank solution for the mixture of reference substances was 30/70 (v/v) methanol/water.
See also Table below.
Test solution: A 6804 mg/l stock solution of the test substance was prepared in methanol. The stock solution was diluted to obtain an end solution of 30/70 (v/v) methanol/water. The final concentration of the test substance solution was 129 mg/l.
The test substance blank solution was 30/70 (v/v) methanol/water.
Injections: The reference substance and test substance solutions were injected in duplicate. Blank solutions were analysed by single injection. - Details on test conditions:
- According to the guidelines, the determination of the Koc for test substances 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. Therefore, the pK, values of the test substance were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, USA). Based on the calculations, the HPLC analysis was performed at neutral pH.
Solutions of reference substances with known log Koc values based on soil adsorption data and the test substance 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 Kc, value for the test substance was calculated by substituting its mean log k' in the calibration curve. The value of log K,,, obtained from duplicate measurements was within ± 0.25 log units. - Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 3.22 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: major compound
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 0.48 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Impurity II
- Key result
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- 2.42 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Impurity V
- Key result
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 3.54 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Remarks on result:
- other: Impurity VII
- Details on results (HPLC method):
- Calculation of pKa values: No pKa values for acidic and basic groups in the molecular structure of the test substance in the logarithm range of 0 - 14 were calculated.
Determination of the Koc:
In the chromatogram of the test solution, one major peak and several small test substance peaks were observed.
The equation of the regression line was: log k’ = 0.509 x log Koc – 0.911 (r = 0.957, n = 14). - Validity criteria fulfilled:
- yes
- Conclusions:
- Under the study conditions, the Koc and log Koc values of the test substance and three impurities with peak areas > 1 % were determined by the HPLC method based on soil-adsorption-reference data. The values obtained are following: Impurity I: Koc=3.0; log Koc=0.48; Impurity II: Koc=2.7 x 10^2; log Koc=2.42; Major compound: Koc=1.7 x 10^3; log Koc=3.22; Impurity III: Koc=3.5 x 10^32; log Koc=3.54.
- Executive summary:
A study was conducted to determine the adsorption coefficient of the test substance on soil and on sewage sludge using high performance liquid chromatography (HPLC) according to OECD Guideline 121 and EU Method C.19, in compliance with GLP. Under the study conditions, the Koc and log Koc values of the test substance and three impurities with peak areas > 1 % were determined by the HPLC method based on soil-adsorption-reference data. The values obtained are following: Impurity I: Koc=3.0; log Koc=0.48; Impurity II: Koc=2.7 x 10E2; log Koc=2.42; Major compound: Koc=1.7 x 10E3; log Koc=3.22; Impurity III: Koc=3.5 x 10E3; log Koc=3.54. Under the test conditions, the adsorption coefficient of the substance was determined to be log Koc = 3.22 (Koc = 1700) (Baltussen, 2011).
Referenceopen allclose all
Constituent 1:
SMILES : C=CC(=O)(OCCOC(=O)(NCCC(CC((=O)(OCCOC(=O)(C=C)))(C)C)C))
CHEM :#41137-63-7
MOL FOR: C21 H34 N2 O8
MOL WT : 442.51
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.591
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2059
Fragment Correction(s):
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Carbamate (N-CO-O) or (N-CO-S) ....... : -1.9203
2 Ester (-C-CO-O-C-) or (-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 3.2662
Estimated Koc: 1846 L/kg <===========
Constituent 2:
SMILES : C=CC(=O)(OCCOC(=O)((CC(CCNC(=O)(OCCOC(=O)(C=C)))(C)C)C))
CHEM :#67910-48-9
MOL FOR: C21 H34 N2 O8
MOL WT : 442.51
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.591
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2059
Fragment Correction(s):
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Carbamate (N-CO-O) or (N-CO-S) ....... : -1.9203
2 Ester (-C-CO-O-C-) or (-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 3.2662
Estimated Koc: 1846 L/kg
The Kocand log Kocvalue of the test substance and impurities at neutral pH was:
|
Koc |
log Koc |
Area |
Impurity I |
3.0 |
0.48 |
6.7 |
Impurity II |
2.7´102 |
2.42 |
1.2 |
Major compound |
1.7´103 |
3.22 |
90 |
Impurity III |
3.5´103 |
3.54 |
1.3 |
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 700
Additional information
Study 1:
A study was conducted to determine the adsorption coefficient of the test substance on soil and on sewage sludge using high performance liquid chromatography (HPLC) according to OECD Guideline 121 and EU Method C.19, in compliance with GLP. Under the study conditions, the Koc and log Koc values of the test substance and three impurities with peak areas > 1 % were determined by the HPLC method based on soil-adsorption-reference data. The values obtained are following: Impurity I: Koc=3.0; log Koc=0.48; Impurity II: Koc=2.7 x 10E2; log Koc=2.42; Major compound: Koc=1.7 x 10E3; log Koc=3.22; Impurity III: Koc=3.5 x 10E3; log Koc=3.54. Under the test conditions, the adsorption coefficient of the substance was determined to be log Koc = 3.22 (Koc = 1700) (Baltussen, 2011).
Study 2:
A study was conducted to determine adsorption / desorption partition coefficient using QSAR modelling by KOCWIN v 2.0. Under the study conditions, the estimated log Koc for the constituents 1 and 2 was 3.2662 (US EPA, 2014).
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