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EC number: 221-974-5 | CAS number: 3301-94-8
- 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:
- from 20 April 2018 to 14 June 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EU method A.24 (Partition coefficient (n-octanol / water), HPLC method)
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 6-butyltetrahydro-2H-pyran-2-one
- EC Number:
- 221-974-5
- EC Name:
- 6-butyltetrahydro-2H-pyran-2-one
- Cas Number:
- 3301-94-8
- Molecular formula:
- C9H16O2
- IUPAC Name:
- 6-butyloxan-2-one
- Test material form:
- liquid
- Details on test material:
- Appearance: Clear colourless to pale yellow liquid
Test item storage: In refrigerator (2-8°C)
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.4
- Temp.:
- 20 °C
- Remarks on result:
- other: Unbuffered mobile phase.
- Details on results:
- - Retention times of reference substances used for calibration: see table below;
- Details of fitted regression line: log k' = 0.638 x log Pow – 0.439 (r = 0.998, n= 12);
- Chromatograms and graph of regression line attached;
- The UPLC chromatogram of the test item showed one substance peak.
- The log Pow for the substance peak was reported as the log Pow of the substance.
- Average retention data for the test item: see table below;
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
Any other information on results incl. tables
Table: Results Partition coefficient n-octanol-water (HPLC method)
Substance |
Retention time (min) |
log Pow |
Pow |
||
RT1 |
RT2 |
mean |
|||
Formamide (t0) |
0.629 |
0.632 |
0.631 |
|
|
2-Butanone |
0.962 |
0.964 |
|
0.3 |
|
Benzylalcohol |
1.964 |
1.962 |
|
1.1 |
|
Nitrobenzene |
4.039 |
4.040 |
|
1.9 |
|
Toluene |
13.707 |
13.733 |
|
2.7 |
|
Bromobenzene |
18.135 |
18.159 |
|
3.0 |
|
1,4-Dichlorobenzene |
35.073 |
35.125 |
|
3.4 |
|
Test item peak |
8.029 |
8.032 |
8.031 |
2.4 |
2.3E2 |
Remark: the log Pow values of the reference substances are as mentioned in OECD TG 117.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance at neutral pH and 20°C was determined to be 2.4 (Pow = 2.3E2).
- Executive summary:
The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method. The study was performed in accordance with EC A.8, OECD 117 and OPPTS 830.7570 and in compliance with GLP.
Formamide was used as unretained substance. For the construction of the regression line, 6 references substances with known log Pow values (at 20°C) ranging from 0.3 to 3.4 were used.
Duplicate injections of unretained substance, reference substances and test item were maded on an UPLC-UV (210 nm) system. The mobile phase was 40/60 (v/v) methanol/water. Each chromatogram of the test item showed one substance peak. Substituting the mean retention time of the test item peak in the regression line yielded a log Pow of 2.4.
The log Pow of the substance at neutral pH and 20°C was therefore concluded to be 2.4 (Pow = 2.3E2).
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