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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
06 November 2018 to 22 October 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. March 04, 2016.
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Physical Description: Off-white powder (determined by Charles River Den Bosch)
Purity/Composition: See Certificate of Analysis / Purity/Composition correction factor: No correction factor required
Storage Conditions: At room temperature protected from light desiccated
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
35 °C
Remarks on result:
other: Test item – peak 1
Key result
Type:
log Pow
Partition coefficient:
5.3
Temp.:
35 °C
Remarks on result:
other: Test item – peak 2
Key result
Type:
log Pow
Partition coefficient:
5.9
Temp.:
35 °C
Remarks on result:
other: Test item – peak 3
Details on results:
Calculation Method
- Pow Calculation: The Pow of the test item was calculated to be 5.9  106 (log Pow 6.8) using the Rekker calculation method.
- pKa Values: No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

HPLC Method
In the chromatogram of the test solution, one major test item peak and several small test item peaks were observed.
The equation of the regression line was: log k’ = 0.332 x log Pow – 0.808 (r = 0.995, n = 16).
Conclusions:
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Esacure 1001 M.
The Pow and log Pow values of the test item at neutral pH was were:
Test item – peak 1 = 3.4 x 10^4 Pow / 4.5 low Pow / Peak area (%) 1.3
Test item – peak 2 = 2.1 x 10^5 Pow / 5.3 low Pow / Peak area (%) 1.1
Test item – peak 3 = 7.3 x 105^ Pow / 5.9 low Pow / Peak area (%) 98.
Executive summary:

The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Esacure 1001 M. The study was performed to standardised guidelines and under GLP conditions.

The Pow and log Pow values of the test item at neutral pH was were:

Test item – peak 1 =  3.4 x 10^4 Pow / 4.5 low Pow / Peak area (%) 1.3

Test item – peak 2 = 2.1 x 10^5 Pow / 5.3 low Pow / Peak area (%) 1.1

Test item – peak 3 = 7.3 x 105^ Pow / 5.9 low Pow / Peak area (%) 98.

Description of key information

Study conducted to recognised testing guidelines with GLP certification.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.45
at the temperature of:
20 °C

Additional information

The partition coefficient (log Pow) of the test item has been determined to be 5.45 at 20 °C (pH 7).