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Diss Factsheets
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EC number: 908-712-1 | 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:
- 05 July 2019 - 10 July 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”
- Version / remarks:
- 01 March 2016
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name: Reaction mass of 2-methylbutyl butyrate and pentyl butyrate
Chemical name: Pentyl butyrate (n-Amyl butyrate) – 64.74%,
2-Methylbutyl butyrate (i-Amyl butyrate) – 35.06%
CAS number: 540-18-1 (Pentyl butyrate),
51115-64-1 (2-Methylbutyl butyrate)
EC number: 908-712-1
Description: Clear colourless to pale yellow liquid
Purity: 99.80% (multi-constituent)
Storage conditions: Controlled room temperature (15-25oC, ≤70% relative humidity)
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials were applied to ensure personnel health and safety. - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.95
- Temp.:
- 25 °C
- Remarks on result:
- other: approx. 35% of component from the test item
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.02
- Temp.:
- 25 °C
- Remarks on result:
- other: approx. 65% of component from the test item
- Details on results:
- The three calibration series (reference mix solutions) and three test item series were measured using the standard conditions. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.
- Conclusions:
- Although, the test item is a multi-constituent substance containing two constitutional isomers, with similar chromatographic properties and weak absorbance, but the proper chromatographic condition was developed in order to separate the two component from each other.
Therefore, based on the chromatograms, two peaks were detected at 210 nm in ratio approximately 35-65% (peak area%) using acetonitrile/ultrapure water eluent in ratio 1/1. During the applied conditions, the partition coefficient of the detected peaks from Reaction mass of 2-methylbutyl butyrate and pentyl butyrate test item was estimated to be 3.95 ± 0.001 (approx. 35% of component from the test item) and 4.02 ± 0.001 (approx. 65% of component from the test item) with 95% confidence interval. - Executive summary:
The partition coefficient (log Pow) of Reaction mass of 2-methylbutyl butyrate and pentyl butyrate was estimated using a high performance liquid chromatography method.
The estimated log Pow of the detected peaks from the test item based on the chromatograms is 3.95 ± 0.001 (approx. 35% of component from the test item) and 4.02 ± 0.001 (approx. 65% of component from the test item) with 95% confidence interval.
Reference
The capacity factors “k” were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The resulting calibration curve and the respective data are given in Figure 1 and Table 2, respectively.
The equation of the curve fitted to the calibration points is as follows:
log Pow = 2.665 × log k + 1.057 (R2 = 0.994)
The calibration curve met the acceptance criteria between log Pow 2.1 and 5.7.
Description of key information
Study conducted to recognised testing guidelines with GLP certification
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.02
- at the temperature of:
- 25 °C
Additional information
3.95 ± 0.001 (approx. 35% of component from the test item)
4.02 ± 0.001 (approx. 65% of component from the test item)
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