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EC number: 200-654-9 | CAS number: 67-47-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 14 May 2019 - 17 May 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
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:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Reference substance 001
- Cas Number:
- 67-47-0
- Molecular formula:
- C6H6O3
- Reference substance name:
- Fructose
- EC Number:
- 200-333-3
- EC Name:
- Fructose
- Cas Number:
- 57-48-7
- Molecular formula:
- C6H12O6
- IUPAC Name:
- D-fructose
- Reference substance name:
- 1-(furan-2-yl)-2-hydroxyethanone
- Cas Number:
- 17678-19-2
- Molecular formula:
- C6H6O3
- IUPAC Name:
- 1-(furan-2-yl)-2-hydroxyethanone
- Reference substance name:
- Water
- EC Number:
- 231-791-2
- EC Name:
- Water
- Cas Number:
- 7732-18-5
- Molecular formula:
- H2O
- IUPAC Name:
- water
- Reference substance name:
- Sodium formate
- EC Number:
- 205-488-0
- EC Name:
- Sodium formate
- Cas Number:
- 141-53-7
- Molecular formula:
- CH2O2.Na
- IUPAC Name:
- sodium formate
- Reference substance name:
- Sodium nitrate
- EC Number:
- 231-554-3
- EC Name:
- Sodium nitrate
- Cas Number:
- 7631-99-4
- Molecular formula:
- HNO3.Na
- IUPAC Name:
- sodium nitrate
- Reference substance name:
- Glucose
- EC Number:
- 200-075-1
- EC Name:
- Glucose
- Cas Number:
- 50-99-7
- Molecular formula:
- C6H12O6
- IUPAC Name:
- D-glucose
- Reference substance name:
- Sodium acetate
- EC Number:
- 204-823-8
- EC Name:
- Sodium acetate
- Cas Number:
- 127-09-3
- Molecular formula:
- C2H4O2.Na
- IUPAC Name:
- sodium acetate
- Reference substance name:
- 2-furaldehyde
- EC Number:
- 202-627-7
- EC Name:
- 2-furaldehyde
- Cas Number:
- 98-01-1
- Molecular formula:
- C5H4O2
- IUPAC Name:
- 2-furaldehyde
- Reference substance name:
- Sodium 4-oxovalerate
- EC Number:
- 243-378-4
- EC Name:
- Sodium 4-oxovalerate
- Cas Number:
- 19856-23-6
- Molecular formula:
- C5H8O3.Na
- IUPAC Name:
- sodium 4-oxopentanoate
- Reference substance name:
- Formaldehyde
- EC Number:
- 200-001-8
- EC Name:
- Formaldehyde
- Cas Number:
- 50-00-0
- Molecular formula:
- CH2O
- IUPAC Name:
- formaldehyde
- Test material form:
- solid: crystalline
- Details on test material:
- freeze-dried material
Batch: 1808A-RO-C-I1-FD-Chg#3
Appearance Crystal / brown
Storage: Refrigerator (2 - 8 °C)
Expiring date: 31 December 2019
Constituent 1
impurity 1
impurity 2
impurity 3
impurity 4
impurity 5
impurity 6
impurity 7
impurity 8
impurity 9
impurity 10
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source: AVA-Biochem BSL AG
- Batch No.of test material: 1808A-RO-C-I1-FD-Chg#3
- Expiration date of the lot/batch: 31 December 2019
- Purity test date: 85.4% (w/w)
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: 2-8 °C
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Final dilution of a dissolved solid:
1.26 g/l (nominal start concentration of test item in buffer pre-saturated with 1-octanol)
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.27
- Temp.:
- 22.5 °C
- pH:
- 7
- Details on results:
- The determined log POW value of 5-(Hydroxymethyl)furfural (CAS no. 58-61-7) at pH 7.0 and 22 to 23 °C is -0.27 with a standard deviation of ±0.01.
The validity criterion as specified in section 5.2 was met, because the determined log POW values were within ±0.3 units from the mean. Furthermore, the test was performed at a temperature in the range of 20 to 25 °C, kept constant at ±1 °C as given in the guideline.
Any other information on results incl. tables
- Goodness of fit: 1.0000 (R2 of the linear calibration regression)
- Repeatability: 0.3% (Relative Standard Deviation of the ten measurements)
- Accuracy: 97% (mean of the ten measurements relative to the expected value)
- Limit of quantification (LOQ) for 1-octanol phase as determined in the present study: 46.8 mg/l, based on the lowest standard solution measured (0.0780 mg/l) and including a sample preparation factor of 600.
- Limit of quantification (LOQ) for aqueous phase as determined in the present study: 0.104 mg/l, based on the lowest standard solution measured (0.0780 mg/l) and including a sample preparation factor of 1.333.
Validation parameters:
A validation was conducted in compliance with GLP during this study (calibration series followed by ten injections of a control standard at a concentration of 7.10 mg/l). The following validation parameters were derived:
Concentrations of the two phases, mass-balances and log Pow determinations
(Table 3 p. 13)
Applicant's summary and conclusion
- Conclusions:
- The determined log POW value of 5-(Hydroxymethyl)furfural at pH 7.0 and 22 to 23 °C is ¿0.27 with a standard deviation of ±0.01.
- Executive summary:
The log POW of the test item 5-(Hydroxymethyl)furfural (CAS no. 67-47-0) was determined according to the OECD guideline 107.
Phosphate buffer at pH 7.0, 1-octanol and the test item were equilibrated in test vessels by shaking, applying three different volume ratios of the two solvents. Subsequently, the test item concentrations were determined in both solvent phases.
The determined log POW values were in the range of ¿0.27 to ¿0.28 for all three volume ratios and all replicates. For each replicate, the mass balance calculation showed that the experiment was reliably conducted, as the recovery rates ranged from 99% to 101%.
The determined log POW value of 5-(Hydroxymethyl)furfural at pH 7.0 and 22 to 23 °C is ¿0.27 with a standard deviation of ±0.01.
The validity criterion was fulfilled.
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