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EC number: 209-963-3 | CAS number: 599-04-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 24.08.2009 - 03.11.2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: According to guideline under GLP
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Not relevant
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- α-hydroxy-β,β-dimethyl-γ-butyrolactone
- EC Number:
- 209-963-3
- EC Name:
- α-hydroxy-β,β-dimethyl-γ-butyrolactone
- Cas Number:
- 599-04-2
- Molecular formula:
- C6H10O3
- IUPAC Name:
- (3R)-3-hydroxy-4,4-dimethyloxolan-2-one
- Details on test material:
- - Name of test material (as cited in study report): R-Pantolactone
- Physical state: solid
- Analytical purity: 99.6%
- Stability under test conditions: stable
- Storage condition of test material: RT
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -0.46
- Temp.:
- 22.5 °C
- pH:
- 7.1
Any other information on results incl. tables
The n-Octanol / water partition coefficient (log Pow) of R-Pantolactone was determined by the
shake flask method to be log Pow = -0.46 at 22.5 °C, the Standard Deviation was +/- 0.05
The mean pH in the aqueous phase was 7.1.
Applicant's summary and conclusion
- Conclusions:
- During this study the Partition Coefficient (n-Octanol 1 Water) of R-Pantolactone was
determined and found to be log Pow = -0.46. - Executive summary:
The determination of the partition coefficient log Pow of R-Pantolactone was performed using
the flask shaking method as described in OECD guideline no. 107.
Due to the results of the preliminary test, the log Pow of R-Pantolactone was estimated to be
about <-0.67. Therefore, the flask shaking method was chosen to conduct the main test.
During the main study, three tests were carried out, each in duplicate, with volume ratios of both
solvents of 1 : 1, 2 : 1 and 1 : 2. After equilibration the concentration of the test item was determined
in both phases by HPLC.
The tabulated values represent rounded results, which were obtained by calculation using the
exact raw data. The log Pow at a mean pH value of 7.1 was calculated for each of the six vessels
and was found to be in the range of -0.41 to -0.54.
In order to check the analytical work, the mass balance for each vessel was calculated, too, and
the recovery of the test item was found to be in the range of 95% to 98%.
The correlation coefficient was 0.9997 (optimum 1,0000).
This reflects the linearity of the WPLC system within the calibration range of 1.649 pg/mL to
115.4 pg/mL of the test item.
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