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EC number: 950-969-7 | CAS number: -
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:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimation from the single solubilities of the test item in water and in n-Octanol.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Santalene oil: fermentation products of glucose with santalene synthase modified Rhodobacter sphaeroides, distilled
- EC Number:
- 950-969-7
- Molecular formula:
- not applicable
- IUPAC Name:
- Santalene oil: fermentation products of glucose with santalene synthase modified Rhodobacter sphaeroides, distilled
Constituent 1
- Specific details on test material used for the study:
- Batch identification: 1906PD01SENiol0
Study design
- Analytical method:
- other: visual method
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 5.2
- Temp.:
- 23 °C
- Remarks on result:
- other: estimated, based on the individual n-Octanol solubility and the result of the water solubility for sample size 1.0 g/L
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 23 °C
- Remarks on result:
- other: estimated, based on the individual n-Octanol solubility and the result of the water solubility for sample size 10.0 g/L.
Any other information on results incl. tables
Measured results in detail:
Pretest for n-Octanol solubility:
Weight of test item (mg) |
Amound of n-Octanol added (ml) |
Sample size (g/l) |
Observation |
| 109.99 | 10 | 10.999 | The test item is dissolved after shortly shaking by hand; Clear, colorless, homogeneous solution |
512.75 |
10 |
51.275 |
The test item is dissolves after shortly shaking by hand; Clear, colorless, homogenous solution |
Weight of test item (g) |
Amound of n-Octanol added (g) |
Sample size (g/100g) |
|
1.00932 |
8.95969 |
10.12 |
The test item is miscible with n-Octanol after shortly shaking by hand; Clear, colorless, homogenous mixture |
The pretests suggest a very high miscibility of the test item.
Main test:
Weight of test item (g) |
Amound of n-Octanol added (g) |
Sample size (g/100g) |
Ratio | Observation |
| 1.00932 | 8.95969 | 10.12 | 1:9 | The test item is miscible with n-Octanol after shortly shaking by hand; Clear, colorless, homogenous mixture. |
| 3.02824 | 3.00040 | 50.23 | 1:1 | The test item is miscible with n-Octalnol after shortly shaking by hand; Clear colorless, homogenous mixture |
| 4.51228 | 0.51370 | 89.78 | 9:1 | The test item is miscible with n-Oclanol after shortly shaking by hand; Clear, cloorless, homogenous mixture. |
After conditioning overnight at 20.0°C ± 0.5°C, no changes were observed.
Estimation of log Pow:
During the determination of the water solubility it was found that the water solubility depends on the applied sample size.
This means that the solubility in water is not a constant but increases with the mass of test item applied in the experiment because the test item is a mixture. Every constituent contributes to a different degree to overall solubility, depending on its own individual solubility and its mass fraction in the test item. Therefore, results depend on the proportions of test item and water used in the respective experiment.
In turn the test item does not have one single water solubility value (like a pure substance) but consists of different fractions with
different water solubilities. Since a generally valid value for the water solubility of the test
item cannot be determined, it is also not possible to estimate a generally valid log Pow value from the single solubilities in nOctanol and in water.
For orientation purposes, log Pow values were estimated using the results from the determination of the water solubility and applying a solubility of 1000000 mg/L in n-Octanol (corresponds to the sample size 100 g/100 g m1estttemlmmixture).
Calculation for sample size of 1 g/l
Pow= c Octanol / c Water = 1000000 (mg/l) / 6.3 mg = 158730.1587
log Pow = 5.20
Calculation for sample size of 10 g/l
Pow= c Octanol / c Water = 1000000 (mg/l) / 39.2 mg = 25510.20408
log Pow = 4.41
Applicant's summary and conclusion
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