Registration Dossier

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:
2019
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

Constituent 1
Chemical structure
Reference substance name:
Reference substance 001
Cas Number:
67-47-0
Molecular formula:
C6H6O3
impurity 1
Chemical structure
Reference substance name:
Fructose
EC Number:
200-333-3
EC Name:
Fructose
Cas Number:
57-48-7
Molecular formula:
C6H12O6
IUPAC Name:
D-fructose
impurity 2
Chemical structure
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
impurity 3
Reference substance name:
Water
EC Number:
231-791-2
EC Name:
Water
Cas Number:
7732-18-5
Molecular formula:
H2O
IUPAC Name:
water
impurity 4
Chemical structure
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
impurity 5
Chemical structure
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
impurity 6
Chemical structure
Reference substance name:
Glucose
EC Number:
200-075-1
EC Name:
Glucose
Cas Number:
50-99-7
Molecular formula:
C6H12O6
IUPAC Name:
D-glucose
impurity 7
Chemical structure
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
impurity 8
Chemical structure
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
impurity 9
Chemical structure
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
impurity 10
Chemical structure
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
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

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:

  • 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.

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.