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Reaction mass of (1RS)-1-[(1RS)-3,3-dimethylcyclohexyl]ethyl [(2RS,3RS)-3-ethyloxiran-2-yl]acetate and (1RS)-1-[(1RS)-3,3-dimethylcyclohexyl]ethyl [(2SR,3SR)-3-ethyloxiran-2-yl]acetate and (1RS)-1-[(1SR)-3,3-dimethylcyclohexyl]ethyl [(2RS,3RS)-3-ethyloxiran-2-yl]acetate and (1RS)-1-[(1SR)-3,3-dimethylcyclohexyl]ethyl [(2SR,3SR)-3-ethyloxiran-2-yl]acetate
EC number: 950-412-8 | 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:
- 26-02-2014 to 26-01-2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met with acceptable deviations.
- 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:
- yes
- Remarks:
- Variation of the temperature was more than ± 1°C. The analytical column could not be placed in the column oven due to its length. No impact on retention times of reference or test items during the course of measurements. Was not a significant deviation.
- 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:
- yes
- Remarks:
- see above
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: July 2016; signature: January 2017
- Type of method:
- HPLC estimation method
- Media:
- other: soil and sediment
- Radiolabelling:
- no
- Test temperature:
- Column temperature: 20-25°C (Actual 21. 4 – 24.2 °C with mean = 22.9 °C ; During the course of measurements, the variation of the temperature was more than ± 1°C because the analytical column could not be placed in the column oven due to its length. There was no impact on retention times of reference or test items during the course of measurements. From calibration before and after test item injections).
- Details on study design: HPLC method:
- EQUIPMENT
- Instrument: UPLC Acquity
- Detector: Diode Array Detector (DAD) and Mass Spectrometry (MS) (for test item analyte identification)
- Column: YMC-Pack Cyano, 250 x 4.0 mm, S-5 IJm, 12nm, batch 11334
- Detection system: UV-diode array detection, 210 nm for the test item sample solution, 210 to 250 nm (range) for the reference items and 210 nm deadtime solutions ; for the test item MS-MS was utilised in MRM Electrospray positive mode.
MOBILE PHASES
- Type: Methanol: HPLC water (55 : 45 v/v); Flow-rate 0.8 mL per minute.
- Experiments with additives carried out on separate columns: No
- pH: mobile phase: pH = ca. 7.0
- Column temperature: 20-25°C (Actual 21. 4 – 24.2 °C with mean = 22.9 °C ; During the course of measurements, the variation of the temperature was more than ± 1°C because the analytical column could not be placed in the column oven due to its length. There was no impact on retention times of reference or test items during the course of measurements).
- Solutes for dissolving test and reference substances: None.
DETERMINATION OF DEAD TIME
- Method: by inert substance (e.g. Sodium Nitrate) which are not retained by the column
REFERENCE SUBSTANCES
Acetanilide, CAS 103-84-4, log Koc (soil) 1.26, log Koc (sewage sludge) 1.52 (OECD Guideline 121); concentration 5 mg/L
Atrazine, CAS 1912-24-9, log Koc (soil) 1.81, log Koc (sewage sludge) 1.66 (OECD Guideline 121); concentration 5 mg/L
Monuron, CAS 150-68-5, log Koc (soil) 1.99, log Koc (sewage sludge) 1.46 (OECD Guideline 121); concentration 5 mg/L
Linuron, CAS 330-55-2, log Koc (soil) 2.59, log Koc (sewage sludge) 2.43 (OECD Guideline 121); concentration 5 mg/L
Phenyl benzoate, CAS 93-99-2, log Koc (soil) 2.87, log Koc (sewage sludge) 3.26 (OECD Guideline 121); concentration 5 mg/L
Fenthion, CAS 55-38-9, log Koc (soil) 3.31, log Koc (sewage sludge) 3.75 (OECD Guideline 121); concentration 5 mg/L
Phenanthrene, CAS 85-01-8, log Koc (soil) 4.09, log Koc (sewage sludge) 4.35 (OECD Guideline 121); concentration 5 mg/L
4,4’-DDT, CAS 50-29-3, log Koc (soil) 5.63, log Koc (sewage sludge) - (OECD Guideline 121); concentration 20mg/L
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 7.5 μL per injection; an aliquot of test item (5000 mg/L) was diluted to with methanol and then a test concentration of 2750 mg/L (DAD) and 5 mg/L (MS analysis) test samples were prepared using methanol/HPLC water to mobile phase ratio (methanol/HPLC water 55:45 v/v). Injected in triplicate,
- Quantity of reference substances: 7.5 μL per injection; the concentration of each reference substance is indicated above injected in duplicate. One before and one after the test item injection. Dead time was determined at 5 mg/L in triplicate.
REPETITIONS
- Number of determinations: three
EVALUATION
- Calculation of capacity factors k': Calculated as a ratio of retention time of retained compounds relative to unretained substances after determination of the column dead time.
- Calculation of retention times: Determined empirically relative to the known column dead time.
- Determination of the log Koc value: Capacity factors (log k') for reference substances were plotted against absorption coefficients (log Koc). The log Koc for the test item was then calculated using the resultant equation for the calibration curve and the experimentally determined log k'. - Type:
- log Koc
- Remarks:
- in soil
- Value:
- 3.4 dimensionless
- pH:
- 7
- Temp.:
- 22.9 °C
- Remarks on result:
- other: Mean temperature: 22.9 °C
- Type:
- log Koc
- Remarks:
- in sewage sludge
- Value:
- 3.7 dimensionless
- pH:
- 7
- Temp.:
- 22.9 °C
- Remarks on result:
- other: Mean temperature: 22.9 °C
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration: See table 1.
- Details of fitted regression line (log k' vs. log Koc):
Soil: Calibration 1: r = 0.9834 and r2 = 0.9670 and Calibration 2: r = 0.9832 and r2 = 0.9666
Sewage sludge: Calibration 1: r = 0.9669 and r2 = 0.9348 and Calibration 2: r = 0.9662 and r2 = 0.9336
- Average retention data for test substance: See table 2 - Validity criteria fulfilled:
- yes
- Conclusions:
- The test item adsorption coefficient (log Koc) according to OECD Guideline 121 was estimated by HPLC analysis to be for soil: log Koc 3.4 at 22.9 °C and for sewage sludge Koc = 3.7 at 22.9 °C.
- Executive summary:
The study was performed to OECD TG 121 and EU Method C.19 to assess the adsorption coefficient (Koc) of the test item in accordance with GLP using an ultra performance chromatography system. The retention times of the test item and selected reference items were accurately measured using UPLC fitted with a cyanopropyl column with DAD and MS detection systems. The retention times were consistent over the course of the study. The dead time of the instrument was also measured and capacity factors were calculated for each substance. Calibration curves were constructed by plotting the capacity factor (log k') for the reference items against their adsorption coefficients (log Koc) prior to and post- test item injection. Linear regression analysis was performed and this showed a reasonable relationship between the capacity factors and the adsorption coefficients. The test was performed at a singular pH ca. 7. The adsorption coefficient of the test item was estimated using the calibration curve constructed from all reference items and there were no significant differences in calibration 1 and calibration 2 and the calculated adsorption coefficient. The main constituent(s) of the test item were identified using MS detection. Under the conditions of this study, the test item adsorption coefficient (log Koc) for soil/sewage sludge was estimated to be for soil: log Koc 3.4 and for sewage sludge Koc = 3.7 at 22.9 °C and pH ca. 7.0.
Reference
Table 1. Capacity Factors (k’) of the reference substances and for soil and sewage sludge
Reference Item |
Log Koc Soil |
Log Koc sewage sludge |
1st calibration |
2nd calibration |
||||
|
|
|
tr1 / min |
k' |
log k’ |
tr2 / min |
k' |
log k’ |
Acetanilide |
1.26 |
1.52 |
3.779 |
1.45 |
0.161 |
3.797 |
1.46 |
0.164 |
Atrazine |
1.81 |
1.66 |
4.303 |
1.79 |
0.253 |
4.314 |
1.79 |
0.253 |
Monuron |
1.99 |
1.46 |
4.548 |
1.94 |
0.288 |
4.529 |
1.93 |
0.286 |
Linuron (1) |
2.59 |
2.43 |
6.540 |
3.23 |
0.509 |
6.529 |
3.23 |
0.509 |
Benzoic acid phenyl ester |
2.87 |
3.26 |
6.578 |
3.26 |
0.513 |
6.537 |
3.23 |
0.509 |
Fenthion |
3.31 |
3.75 |
10.144 |
5.57 |
0.746 |
10.131 |
5.56 |
0.745 |
Phenanthrene |
4.09 |
4.35 |
10.008 |
5.48 |
0.739 |
9.897 |
5.41 |
0.733 |
4,4’-DDT |
5.63 |
- |
22.575 |
13.6 |
1.130 |
22.697 |
13.7 |
1.14 |
|
|
|
|
|
|
|
|
|
tr1 = Retention time injection 1
tr2 = Retention time injection 2
k’ = Capacity Factor
Koc = Adsorption Coefficient
(1) = not used for tr sewage sludge determination
Table 2. Capacity Factors (k’) of the test item for soil and sewage sludge
|
Log Koc Soil |
Log Koc sewage sludge |
tr / min |
k' |
log k’ |
Test Item |
|
|
8.485 |
4.492 |
0.6524 |
Peak 6 |
|
|
8.499 |
4.501 |
0.6533 |
|
|
|
8.523 |
4.517 |
0.6549 |
|
|
|
|
|
|
Mean |
3.4 ± 0.1 |
3.4 ± 0.1 |
8.502 |
4.503 |
0.6535 |
95% C.I. |
3.2 to 3.7 |
3.2 to 3.7 |
|
|
|
|
|
|
|
|
|
tr = Retention time
C.I. = Confidence Interval
Eight peaks in total were considered for data evaluation. Peak 6 was considered to be the test item, the major constituent, based on a combination of the DAD and MS/MS-detection.
Description of key information
log Koc (soil) = 3.4 (Koc 2512 L/kg), 22.9 °C, ca. pH 7 and 1 atm, OECD TG 121, 2017
log Koc (sewage sludge) = 3.7 (Koc 5012 L/kg), 22.9 °C, ca. pH 7 and 1 atm, OECD TG 121, 2017
Key value for chemical safety assessment
Additional information
Key study : OECD TG 121, 2017 : The study was performed to OECD TG 121 and EU Method C.19 to assess the adsorption coefficient (Koc) of the test item in accordance with GLP using an ultra performance chromatography system. The retention times of the test item and selected reference items were accurately measured using UPLC fitted with a cyanopropyl column with DAD and MS detection systems. The retention times were consistent over the course of the study. The dead time of the instrument was also measured and capacity factors were calculated for each substance. Calibration curves were constructed by plotting the capacity factor (log k') for the reference items against their adsorption coefficients (log Koc) prior to and post- test item injection. Linear regression analysis was performed and this showed a reasonable relationship between the capacity factors and the adsorption coefficients. The test was performed at a singular pH ca. 7. The adsorption coefficient of the test item was estimated using the calibration curve constructed from all reference items and there were no significant differences in calibration 1 and calibration 2 and the calculated adsorption coefficient. The main constituent(s) of the test item were identified using MS detection. Under the conditions of this study, the test item adsorption coefficient (log Koc) for soil/sewage sludge was estimated to be for soil: log Koc 3.4 and for sewage sludge Koc = 3.7 at 22.9 °C and pH ca. 7.0.
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