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EC number: 229-542-8 | CAS number: 6600-31-3
- 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
Hydrolysis
Administrative data
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2012-08-29 till 2012-12-06
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 111 (Hydrolysis as a Function of pH)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.7 (Degradation: Abiotic Degradation: Hydrolysis as a Function of pH)
- Deviations:
- no
- Principles of method if other than guideline:
- The hydrolysis behaviour of the test item 3,9-Di-3-cyclohexen-1-yl-2,4,8,10-tetraoxaspiro-[5.5]undecane was investigated at 50 °C and pH 4, pH 7 and pH 9 over a period of 35 days according to OECD TG 111. The stability was monitored by HPLC analysis using MS-MS detection.
- GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane
- EC Number:
- 229-542-8
- EC Name:
- 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane
- Cas Number:
- 6600-31-3
- Molecular formula:
- C19H28O4
- IUPAC Name:
- 3,9-bis(cyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
- Reference substance name:
- Vulkazon AFS
- IUPAC Name:
- Vulkazon AFS
- Test material form:
- other: granules
- Details on test material:
- - Purity: 96.7 %
- Empirical formula: C19H28O4
- Molecular mass: 320.4 g/mole
Constituent 1
Constituent 2
- Radiolabelling:
- no
Study design
- Analytical monitoring:
- yes
- Details on sampling:
- Immediately after preparation of the test solutions and after defined time intervals, samples were taken and analyzed by HPLC.
- Buffers:
- Buffer pH 4, Fa. Fluka, Citric acid/NaOH/NaCl, Art-Nr.: 33643
Buffer pH 7, Fa. Fluka, KH2PO4/Na2HPO4, Art-Nr.: 33646
Buffer pH 9, Fa. Fluka, Na2B4O7/HCl, Art-Nr.: 33648 - Details on test conditions:
- Stock solutions of the test item were prepared by weighting of approx. 21 mg of the test item in 100 mL acetonitrile.
Separate hydrolysis test solutions for each pH were prepared by 1:400 dilution of the stock solution with the corresponding buffer systems. Aliquots of these hydrolysis test solutions were taken without further treatment to obtain individual vials for every test point.
pH 4 at 50 °C:
20.7 mg of the test item 3,9-Di-3-cyclohexen-1-yl-2,4,8,10-tetraoxaspiro[5.5]-undecane were dissolved in 100 mL acetonitrile. These stock solutions were 1:400 diluted with buffer solution pH 4, leading to a test item concentration of 500.4 μg/L.
pH 7 at 50 °C:
20.7 mg of the test item 3,9-Di-3-cyclohexen-1-yl-2,4,8,10-tetraoxaspiro[5.5]-undecane were dissolved in 100 mL acetonitrile. These stock solutions were 1:400 diluted with buffer solution pH 7, leading to a test item concentration of 500.4 μg/L.
pH 9 at 50 °C:
20.7 mg of the test item 3,9-Di-3-cyclohexen-1-yl-2,4,8,10-tetraoxaspiro[5.5]-undecane were dissolved in 100 mL acetonitrile. These stock solutions were 1:400 diluted with buffer solution pH 9, leading to a test item concentration of 500.4 μg/L.
Aliquots of the stock solution were taken to obtain individual vials for every test point. Preparation was carried out under nitrogen as flushing gas, to avoid oxygen.
The vials were closed and incubated at 50 °C in a heat regulator under dark to avoid any photolytic effects.
The pH of the blank buffer solution was checked at the beginning of the test. Additionally the pH of the hydrolysis solution was measured at each test point. The temperature during the experiment was also checked at each test point.
Calibration was done at each point in time at the defined time intervals for the analysis of the hydrolysis test solution. The calibration was verified by comparing the HPLC-MS areas of the calibration solution.
At each test point the hydrolysis solution was directly led to the chromatographic measurement.
Duration of test
- Duration:
- 635 h
- pH:
- 4
- Temp.:
- 50 °C
- Initial conc. measured:
- 500.4 µg/L
- Positive controls:
- no
- Negative controls:
- no
Results and discussion
- Preliminary study:
- Pre-tests for hydrolysis
According to OECD TG 111 the concentration of the test item should not exceed 0.01 M or half of the saturation concentration of the water solubility. The test item was applied as an aqueous solution (including 1 % acetonitrile) with a concentration of approx. 0.5 mg/L (0.0016 mole/L) which fulfills the requirements of OECD TG 111. In compliance with OECD 111 Guideline no further solubility test with organic solvent additives > 1 % v/v was performed. - Transformation products:
- yes
Identity of transformation productsopen allclose all
- No.:
- #1
Reference
- Reference substance name:
- Unnamed
- IUPAC name:
- (2-cyclohex-3-en-1-yl-1,3-dioxane-5,5-diyl)dimethanol
- Identifier:
- other: Chemical name
- Identity:
- (2-cyclohex-3-en-1-yl-1,3-dioxane-5,5-diyl)dimethanol
- No.:
- #2
Reference
- Reference substance name:
- Unnamed
- IUPAC name:
- pentaerythritol
- Inventory number:
- InventoryMultipleMappingImpl [inventoryEntryValue=EC 204-104-9]
- CAS number:
- 115-77-5
- Details on hydrolysis and appearance of transformation product(s):
- #1: (2-cyclohex-3-en-1-yl-1,3-dioxane-5,5-diyl)dimethanol, molecular formula = C12H20O4, formula weight = 228 g/mole
#2: 115-77-5 = pentaerythritol, molecular formula = C5H12O4, formula weight = 136 g/mole
Total recovery of test substance (in %)open allclose all
- % Recovery:
- 30.4
- pH:
- 4
- Temp.:
- 50 °C
- Duration:
- 35 d
- % Recovery:
- 83.4
- pH:
- 7
- Temp.:
- 50 °C
- Duration:
- 35 d
- % Recovery:
- 85.4
- pH:
- 9
- Temp.:
- 50 °C
- Duration:
- 35 d
Dissipation DT50 of parent compound
- pH:
- 4
- Temp.:
- 50 °C
- DT50:
- 635 d
- Type:
- other: k = 3.03 x 10-7 /s
- Details on results:
- Recovery, repeatability:
The recovery and the repeatability were checked during the hydrolysis study by analyzing the calibration solution. Calibration was done at each point in time at the defined time intervals for the analysis of the hydrolysis test solution. The calibration was verified by comparing the HPLC-MS areas of the calibration solutions.
Result:
Results of the solutions for verification of the calibration show stability of the chromatographic system. Recoveries of the test item are near 100 % indicating a satisfying repeatability of the method applied to quantify the test item concentrations. The requirements of OECD 111 are met.
Sensitivity:
Regarding the chromatogram of the lowest concentration of 50.04 μg/L used for calibration, the analytical method is sufficiently sensitive to quantify test item concentrations down to 10 % or less of the initial concentration used in the hydrolysis experiment.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- Results of the solutions for verification of the calibration show stability of the chromatographic system. Recoveries of the test item are near 100 % indicating a satisfying repeatability of the method applied to quantify the test item concentrations.
- Conclusions:
- The hydrolysis of the test item showed an abiotic degradation and considered that the substance is to be hydrolytically unstable at 50 °C for pH-value 4.The half-life time and hydrolysis rate constant were calculated (mean value of two determinations) at t1/2 = 635 hours and the hydrolysis rate constant at k = 3.03*10-7/s.
The test substance is stable at 50 ° C and the pH values of 7 and 9, because no abiotic degradation was observed. Therefore it can assumed that the substance is also stable at 25 °C and no half-life times and hydrolysis rates were calculated. - Executive summary:
The hydrolysis behaviour of the test item were performed to OECD Guideline for Testing of Chemicals, Section 1 – Physical-Chemical Properties, OECD TG 111 (2004) and the EU Method C.7 “Abiotic Degradation: Hydrolysis as a Function of pH” (adopted, May 2008). An abiotic degradation of the substance was observed and considered that the substance is to be hydrolytically unstable at 50 °C for pH-value 4. The half-life time and hydrolysis rate constant were calculated (mean value of two determinations) at t1/2 = 635 hours and the hydrolysis rate constant at k = 3.03*10-7/s.
The test item is stable at 50 ° C and the pH values of 7 and 9, because no abiotic degradation was observed. Therefore it can assumed that the substance is also stable at 25 °C and no half-life times and hydrolysis rates were calculated.
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