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EC number: 249-984-5 | CAS number: 29976-53-2
- 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
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 04 September 2016 - 22 December 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ethyl 4-oxopiperidine-1-carboxylate
- EC Number:
- 249-984-5
- EC Name:
- Ethyl 4-oxopiperidine-1-carboxylate
- Cas Number:
- 29976-53-2
- Molecular formula:
- C8H13NO3
- IUPAC Name:
- ethyl 4-oxopiperidine-1-carboxylate
- Test material form:
- liquid
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-126971-AAA (T000509)
- Physical state: liquid
- Appearance: clear colourless to light yellow liquid
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: M15HB3826
- Expiration date: 13 January 2017
- Analytical purity: 98.5% (based on GC purity)
- Storage condition of test material: At room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0
- Temp.:
- 20 °C
- pH:
- >= 6.5 - <= 6.7
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 3.9E-2 (log Pow -1.4) using the Rekker calculation method.
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated. Accordingly, the determination was carried out at neutral pH.
Main study
In the blanks, no test item was measured in the aqueous phase.
The analysed concentration of the stock solution was 0.206 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.412 mg. The recoveries were determined according to this value. Recoveries ranged from 73 – 87%. This was unexpected, as the recoveries of the QC samples approximated 100%. In order to evaluate the possible impact of the observed recovery the log Pow was recalculated correcting
the concentrations in the octanol phase for the recovery. At all n-octanol : water ratios, the log Pow increased to 0.2 (detailed calculations archived in the raw data). As this was well within the criterion range of ± 0.3 log units, it was concluded that the observed recovery did not impact the determination of the partition coefficient.
The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. No test item was detected in the pre-treated sample from the blank mixture. Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
1:1 | 0.0280 | 0.0274 | 1.0 | 0.0 | 6.5 | ||||
1:1 | 0.0277 | 0.0265 | 1.0 | 1.0 | 0.0 | 6.5 | |||
1:2 | 0.0282 | 0.0288 | 9.8E-1 | 0.0 | 6.6 | ||||
1:2 | 0.0294 | 0.0300 | 9.8E-1 | 9.8E-1 | 0.0 | 6.6 | |||
2:1 | 0.0247 | 0.0261 | 9.7E-1 | 0.0 | 6.6 | ||||
2:1 | 0.0253 | 0.0255 | 9.7E-1 | 9.7E-1 | 0.0 | 6.7 | |||
Mean | 9.7E-1 | 0.0 | |||||||
Standard deviation | 3.7E-2 |
Recovery was between 73 and 87%.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-126971-AAA (T000509).
The Pow value of the test item at 20°C was 9.7 x 10^(-1). This corresponds to a log Pow value of 0.0.
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