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Physical & Chemical properties

Partition coefficient

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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:
2020
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

Constituent 1
Reference substance name:
Santalene oil: fermentation products of glucose with santalene synthase modified Rhodobacter sphaeroides, distilled
Molecular formula:
not applicable
IUPAC Name:
Santalene oil: fermentation products of glucose with santalene synthase modified Rhodobacter sphaeroides, distilled
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