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EC number: 201-210-7 | CAS number: 79-50-5
- 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
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: OECD guideline compliant GLP compliant
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 999
- Report date:
- 1999
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- as at 1995
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- as at 1992
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (±)-dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one
- EC Number:
- 201-210-7
- EC Name:
- (±)-dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one
- Cas Number:
- 79-50-5
- Molecular formula:
- C6H10O3
- IUPAC Name:
- (±)-dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one
- Details on test material:
- - Name of test material (as cited in study report): dl-Lactone
- Physical state: white crystalline mass
- Analytical purity: 100.0 %
- Purity test date: not reported
- Lot/batch No.: 805046
- Expiration date of the lot/batch: 01 May 2002
- Stability under test conditions: Stable under storage conditions
- Storage condition of test material: At room temperature in the dark
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 0.202
- Temp.:
- 21 °C
- pH:
- >= 6.3 - <= 6.5
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -0.69
- Temp.:
- 21 °C
- pH:
- >= 6.3 - <= 6.5
- Details on results:
- - results of the calculation method and the Flask-shaking method are in agreement
- results of the Flask-shaking method are reported as the partition coefficient (n-octanol/water) of RS-Pantolactone
- The partition coefficient (n-octanol/water) of RS-Pantolactone = 0.202 ± 0.017 (log Pow = -0.69) at 21.0 ± 0.5°C.
Any other information on results incl. tables
CALCULATION METHOD
calculated from the structural formula of RS-Pantolactone (using the Rekker calculation method)
log Pow = - 0.02 (Pow = 0.96)
- Table 1: Individual measurements.
Volume [ml] |
Concentration after equilibrium (1) |
Total amount after equilibrium |
|
||||
Stock Solution (2) |
n-octanol |
Water |
n-octanol [g/L] |
Water [g/L] |
n-octanol [g/L] |
Water [g/L] |
|
2 |
6 |
4 |
114 |
523 |
0.686 |
3.14 |
|
2 |
6 |
4 |
113 |
506 |
0.678 |
3.04 |
|
2 |
4 |
6 |
104 |
511 |
0.416 |
4.09 |
|
2 |
4 |
6 |
103 |
519 |
0.411 |
4.15 |
|
2 |
8 |
2 |
132 |
696 |
1.06 |
2.78 |
|
2 |
8 |
2 |
125 |
701 |
1.00 |
2.80 |
|
|
6 |
6 |
n.d. (3) |
n.d. (3) |
|
|
|
(1) Mean of duplicate analysis. The maximum deviation between the responses was < 10%.
(2) Analysed test substance concentration in the stock solution: 1962 mg/ml (i.e. 3.92 mg per 2 ml).
(3) No test substance peak was observed in the HPLC chromatograms.
- Table 2: Partition coefficients (n-octanol/water) (Pow and log Pow) of DL-LACTONE.
Volume ratio n-octanol:water |
Pow |
Log Pow |
pH aqueous phase |
1 : 1 (blank) |
- |
- |
|
1 : 1 |
0.219 |
-0.66 |
6.3 |
1 : 1 |
0.223 |
-0.65 |
6.3 |
1 : 2 |
0.203 |
-0.69 |
6.5 |
1 : 2 |
0.198 |
-0.70 |
6.5 |
2 : 1 |
0.190 |
-0.72 |
6.4 |
2 : 1 |
0.179 |
-0.75 |
6.4 |
Applicant's summary and conclusion
- Conclusions:
- The results of the calculation method and the Flask-shaking method are in agreement. Since the Flask-shaking method is a more accurate method than the calculation method, the results of the Flask-shaking method are reported as the partition coefficient (n-octanol/water) of RS-Pantolactone
The partition coefficient (n-octanol/water) of the test item is 0.202 ± 0.017 (log Pow = -0.69) at 21.0 ± 0.5°C. - Executive summary:
The determination of the partition coefficient (n-octanol/water) of RS-Pantolactone was based on the following guidelines:
OECD guidelines for testing of chemicals no.107: "Partition coefficient (n-octanol/water): Shake Flask Method", Adopted July 27, 1995. EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", EEC Publication no. L383, December 1992.
Calculation from the structural formula:
From the structural formula of RS-Pantolactone, the logarithm of the partition coefficient (noctanol/ water), log P ow , was calculated to be -0.02 using the Rekker calculation method. Therefore, the flask-shaking method was chosen for the determination of the partition coefficient (n-octanol/water) of RS-Pantolactone.
Flask-shaking method:
According to the EEC and OECD guidelines, the partition coefficient (n-octanol/water) has to be determined at a pH at least one unit above the pKa for a basic group and at least one unit below the pKa for an acidic group. The pKa value of RS-Pantolactone was calculated to be 13.2 for an acidic group. The water phase used during the Flask-shaking method was therefore not buffered.
In the test, the volumes water and n-octanol were 1:1, 1:2 and 2:1 (volumetric ratios n-octanol:water). Solutions were shaken vigorously for 5 min and subsequently centrifuged at 3500 g for 5 min for phase separation. Phases were analysed by HPLC-MS.
The partition coefficient (n-octanol/water) of RS-Pantolactone is:
Pow = 0.202 ± 0.017 (log P ow = -0.69).
Test temperature: 21.0 ± 0.5°C.
Conclusion:
The partition coefficient (n-octanol/water) of RS-Pantolactone is 0.20 (log Pow = -0.69) at 21.0 ± 0.5°C.
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