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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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 11-11-2015 to 18-12-2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: June 2016 ; signature: January 2017
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- photometric method
- Type:
- log Pow
- Partition coefficient:
- ca. 4.56
- Temp.:
- 23.3 °C
- pH:
- 7
- Remarks on result:
- other: 12 peaks in total were considered for data evaluation. Peak 8 was considered to be the test item, the major constituent, based on a combination of the DAD and MS/MS-detection.
- Conclusions:
- The partition coefficient of the test item was determined to be log Pow = 4.56 at 23.3°C and ca. pH 7.0
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8. The test was performed with a concentration of 7500 mg/L (DAD) or 5 mg test item/L (LC-MS/MS) in 75% methanol : 25% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection and/or LC-MS/MS with additional analyte identification by LC-MS/MS detection method. Calibration was performed using six or more reference items with known log POW values (given by the guidelines). The reference items were measured twice, once before and once after the measurement of the test item, for which one replicate was double injected. The void time of the HPLC system was determined with sodium nitrate. Two individual log POW values for each of the chromatographic resolved test item signals which were analytically identified by LC-MS/MS to be the test item were derived under consideration of the first and second calibration and resolved chromatographic peaks. Finally, a mean value was calculated from these individual log Pow values. The log Pow was 4.56 (peak 8) in duplicate. The partition coefficient of the test substance was determined to be log Pow = 4.56 at mean temperature 23.3°C and approximately neutral pH.
Reference
HPLC method
The mean void time (t0) was determined to be 0.489 minutes.
The results of the HPLC method (LC-MS/MS detection) are given in the Table 3. The calibration curves of the log k’ of the reference substances as function of log Pow had an regression line represented by the equations:
Calibration 1: log Pow = 4.042 × log k' - 0.2573 (r = 0.9884, n = 6 and r2 = 0.9942).
Calibration 2: log Pow = 4.079 × log k' - 0.2982 (r = 0.9858, n = 6 and r2 = 0.9929).
Table 2. Calibration data (LC-MS/MS detection method)
Reference Item |
Log P |
1stCalibration |
2ndCalibration |
||||
|
|
tr1 /min |
k |
Log K |
tr2 / min |
k |
Log k |
Isopropylbenzene |
3.7 |
4.895 |
9.24 |
0.966 |
4.898 |
9.25 |
0.966 |
Biphenyl |
4.0 |
5.736 |
11.0 |
1.04 |
5.735 |
11.0 |
1.04 |
n-Butylbenzene |
4.6 |
8.414 |
16.6 |
1.22 |
8.423 |
16.6 |
1.22 |
2,6 -Diphenylpyridine |
4.9 |
9.785 |
19.5 |
1.29 |
9.785 |
19.5 |
1.29 |
Triphenylamine |
5.7 |
16.038 |
32.6 |
1.51 |
16.019 |
32.5 |
1.51 |
DDT |
6.5 |
20.632 |
42.2 |
1.63 |
20.611 |
42.1 |
1.62 |
tR1 Retention time 1. Injection
tR2 Retention time 2. Injection
k Capacity factor reference item
log Pow Decadic logarithm of the Partition Coefficient (n-octanol / water)
* Fluoranthene ; not included - outlier (F-Test)
Table 3. Test item determination – peak 8 (main constituent identified by LC-MS/MS)
|
tr / min |
k |
Log k |
Log P |
|
Peak 8 |
|
|
|
1stCalibration |
2ndCalibratrion |
|
7.942 |
15.6 |
1.19 |
|
|
|
7.947 |
15.6 |
1.19 |
4.55 ± 0.06 4.40 to 4.71 (95% CI) |
4.56 ± 0.06 4.39 to 4.73 (95% CI) |
Mean |
7.945 |
15.6 |
1.19 |
4.56 |
tR : Retention time
k : Capacity factor test item
Pow : Partition Coefficient (n-octanol / water)
CI : Confidence Interval
Twelve peaks in total were considered for data evaluation. Peak 8 was considered to be the test item, the major constituent, based on LC-MS/MS-detection.
Description of key information
log Pow = 4.56 ± 0.06 at 23.3 °C and ca. pH 7.0, OECD TG 117, 2017
Supporting information:
biodegradants partition coefficients: log Pow = > 2.1 and < 3.3 at 25°C and ca. pH 7.0, OECD TG 117, 2016
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.56
- at the temperature of:
- 23.3 °C
Additional information
Key study : OECD TG 117, 2017 : The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8. The test was performed with a concentration of 7500 mg/L (DAD) or 5 mg test item/L (LC-MS/MS) in 75% methanol : 25% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection and/or LC-MS/MS with additional analyte identification by LC-MS/MS detection method. Calibration was performed using six or more reference items with known log POW values (given by the guidelines). The reference items were measured twice, once before and once after the measurement of the test item, for which one replicate was double injected. The void time of the HPLC system was determined with sodium nitrate. Two individual log POW values for each of the chromatographic resolved test item signals which were analytically identified by LC-MS/MS to be the test item were derived under consideration of the first and second calibration and resolved chromatographic peaks. Finally, a mean value was calculated from these individual log Pow values. The log Pow was 4.56 (peak 8) in duplicate. The partition coefficient of the test substance was determined to be log Pow = 4.56 at mean temperature 23.3°C and approximately neutral pH.
Key study : Metabolites data : OECD TG 117, 2016 : The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117. The test item was first subjected to 28d biodegradation: prior to testing in the current study of the (bio)degradants observed. The sample for LC-MS analysis of the test solution (sludge+ test item) (Vessel- 3) prepared in the cross-referenced biodegradation study (study no. cited in the full study report) was diluted to twice with the eluent (methanol/water 70:30) in order to prepare the test item solution. The sample for LC-MS analysis of the test solution (control blank) (Vessel-5) was diluted by the same way in order to use for the confirmation whether blank peaks were detected around the peak positions of the test item on the LC-MS chromatogram. The samples for LC-MS analysis, which were prepared in the biodegradation study and stored in a freezer for about six months, were (re-)analysed by the same GC methods as the biodegradation study in the current study. As a result, retention times of the detected peaks in this analysis were same as those of the converted products A-E in the biodegradation study. It was confirmed that the test items were stable under the described storage conditions (freezing). A calibration was performed in duplicate using six reference items. The void time was determined with thiourea. The test item solution was injected and analysed by LC-MS. The individual partition coefficients were: A: 2.1, B: 2.4, C and D: 3.0 and 3.1 (unresolved) and E: 3.3. The partition coefficient of the test item biodegradants was determined to be log Pow = > 2.1 and < 3.3 at 25°C and ca. pH 7.0
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