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EC number: 617-351-6 | CAS number: 82544-13-6
- 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:
- 2002-04-18 to 2002-11-29
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 002
- Report date:
- 2002
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method C.7 (Degradation: Abiotic Degradation: Hydrolysis as a Function of pH)
- Version / remarks:
- no version available
- Deviations:
- no
- Principles of method if other than guideline:
- At pH values where more than 10 % degradation was observed under the conditions of the preliminary test (5 days at 50 °C), experiments at elevated temperatures were necessary in order to extrapolate from the hydrolysis rate constants determined at elevated temperatures to the hydrolysis rate constant at 25 °C. Those experiments were conducted only at one elevated temperature instead of two elevated temperatures. This is justified since acceptable results were obtained.
- GLP compliance:
- yes
Test material
- Reference substance name:
- 5,6 beta-Epoxy-7 beta-hydroxy-15 beta,16 beta-methylene-3 beta-pivaloyloxy-5 beta-androstan-17-one
- EC Number:
- 617-351-6
- Cas Number:
- 82544-13-6
- Molecular formula:
- C25 H36 O5
- IUPAC Name:
- 5,6 beta-Epoxy-7 beta-hydroxy-15 beta,16 beta-methylene-3 beta-pivaloyloxy-5 beta-androstan-17-one
Constituent 1
- Radiolabelling:
- no
Study design
- Analytical monitoring:
- yes
- Buffers:
- - pH: 4
- Type and final molarity of buffer: 0.05 M
- Composition of buffer: 0.657 g = 0.008 mol sodium acetate p.a. Merck Art. 106268 (M = 82.03 g/mol) and 2.4 mL = 0.042 mol acetic acid 100 % p.a. Merck Art. 100063 E (M = 60.05 g/mol, density = 1.05 g/mL). were dissolved to 1000 mL with double distilled water. As the pH value of acetate buffer solutions decreases with increasing temperature), the pH value had to be adjusted to 3.96 at 25 °C in order to obtain a pH value of 4.00 at 50 °C. For the experiment at 80 °C, the pH value had to be adjusted to 3.85 at 25 °C. The pH value was adjusted with acetic acid.
- pH: 7
- Type and final molarity of buffer: 0.05 M
- Composition of buffer: 4.34 g = 0.031 mol disodium hydrogen phosphate Merck Art. 106566 (M = 141.96 g/mol) and
2.64 g = 0.019 mol potassium dihydrogen phosphate Merck Art. 105108 (M = 136.09 g/mol) were dissolved to 1000 mL with double distilled water. The pH value was adjusted to 7 by adding 0.1 M sodium hydroxide solution (Titrisol Merck Art. 109959).
- pH: 9
- Type and final molarity of buffer: 0.05 M
- Composition of buffer: 2.52 g = 0.0125 mol disodium tetraborate Merck Art. 106309 (M = 201.22 g/mol) and 46 mL = 0.0046 mol hydrochloric acid Titrisol Merck Art. 109973 (0.1 M) were dissolved to 1000 mL with double distilled water. As the pH value of borate buffer solutions decreases with increasing temperature), the pH value had to be adjusted to 9.2 at 25 °C in order to obtain a pH value of 9.00 at 50 °C. For the experiment at 80 °C, the pH value had to be adjusted to 9.44 at 25 °C. The pH value was adjusted with 0.1 M sodium hydroxide solution. - Details on test conditions:
- TEST SYSTEM
- Measures taken to avoid photolytic effects: During the incubation of the test solutions in the thermostatic water bath possible photolytic degradation of the test substance was prevented by exclusion of light from the hydrolysis solutions by using a thermostatic bath made of stainless steel with a metal cover.
TEST MEDIUM
- Preparation of test medium: Test solutions with concentrations of approx. 0.3 mg/L in 0.05 M buffer solution pH 4, 7 and 9with 10 % acetonitrile were prepared by adding a stock solution of ZK 90346 in acetonitrile to the corresponding buffer solution in autosampler vials. All buffer solutions had been purged with nitrogen to remove dissolved oxygen. In order to avoid adsorption to surfaces, the vials and caps were pre-rinsed with the hydrolysis solutions, the rinsing solutions discarded and the solutions prepared again in the same vials.
Duration of testopen allclose all
- Duration:
- 598.7 h
- pH:
- 9
- Temp.:
- 50 °C
- Initial conc. measured:
- 0.305 mg/L
- Duration:
- 24 h
- pH:
- 4
- Temp.:
- 80 °C
- Initial conc. measured:
- 0.274 mg/L
- Duration:
- 140.5 h
- pH:
- 4
- Temp.:
- 50 °C
- Initial conc. measured:
- 0.336 mg/L
- Duration:
- 140.6 h
- pH:
- 7
- Temp.:
- 50 °C
- Initial conc. measured:
- 0.277 mg/L
- Duration:
- 45 h
- pH:
- 9
- Temp.:
- 80 °C
- Initial conc. measured:
- 0.282 mg/L
- Positive controls:
- no
- Negative controls:
- no
Results and discussion
- Preliminary study:
- Less than 10 % of the test substance were degraded within 5 days at 50 °C at pH 7. Therefore ZK 90346 can be considered hydrolytically stable at pH 7 and no further experiments were necessary. Since more than 10 % decay was observed at pH 4 and 9 within 5 days at 50 °C, hydrolysis experiments at elevated temperatures were necessary for those two pH values. Therefore additional experiments were conducted at 80 °C.
- Transformation products:
- yes
Identity of transformation productsopen allclose all
- No.:
- #1
Reference
- Reference substance name:
- Unnamed
- IUPAC name:
- [(3S,5S,7S,11R,14S,16R,17R,18R)-16,17,18-trihydroxy-7,11-dimethyl-6-oxo-14-
pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl] 2,2-dimethylpropanoate - Molecular formula:
- C25H38O6
- Molecular weight:
- 434.57
- SMILES notation:
- CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C([C@@H]5C[C@@H]5C4=O)
C3[C@@H](O)[C@@H](O)[C@@]2(O)C1
- No.:
- #2
Reference
- Reference substance name:
- Unnamed
- IUPAC name:
- (2R,5S,7S,9R,10R,13S,15S,17S)-5,10-dihydroxy-2,17-dimethyl-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15
nonadecan-16-one - CAS number:
- n.a.
- Molecular formula:
- C20H28O4
- Molecular weight:
- 332.43
- SMILES notation:
- C[C@]12CCC3C([C@@H](O)[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)C1[C@@H]6C[C@@H]6C2=O
- Details on hydrolysis and appearance of transformation product(s):
- Two functional groups in ZK 90346 give rise to two different hydrolysis reactions: the epoxide is cleaved at acidic pH values and the ester is hydrolyzed at alkaline pH values. The hydrolysis product at acidic pH values is the trans-diol ZK 152258. It can be identified by a peak at 6.8 min in the HPLC diagrams of the hydrolysis solutions at pH 4 increasing with hydrolysis time. At alkaline pH values the free alcohol is the hydrolysis product. Due to the very low concentration of the hydrolysis solutions and the low UV absorbance of the product, it could not be identified in the HPLC diagrams.
Dissipation DT50 of parent compoundopen allclose all
- Key result
- pH:
- 9
- Temp.:
- 25 °C
- Type:
- not specified
- Remarks on result:
- hydrolytically stable based on preliminary test
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- Type:
- not specified
- Remarks on result:
- hydrolytically stable based on preliminary test
- Remarks:
- stabel at pH 7 and 9 at 25°C
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Executive summary:
The rate of hydrolysis of ZK 90346 was determined at pH 4, 7 and 9. The rate constants and half-lives at 25 °C are:
pH k [1/h] 95 % confidence intervals for k [1/h] t1/2 95 % confidence intervals for t1/2 4 1.738 E-03 1.099 E-03 to 2.377 E-03 17 d 12 to 26 d 7 - - stable* - 9 6.414 E-05 4.967 E-05 to 7.860 E-05 1.2 a* 1.0 to 1.6 a * according to criterion in EC guideline C.7 (half-life > 1 year at 25 °C) the test substance is to be considered stable at pH 7 and 9, 25 °C
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