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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:
11 Feb2019 to 09 Jan 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
August 1996
Deviations:
no
Principles of method if other than guideline:
Study Plan Deviation:
According to the study plan, loading rates of 10 mg/L, 100 mg/L, 1000 mg/L and 10000 mg/L should be prepared and tested in the preliminary test of the water solubility.
However, only the loading rate of 10 mg/L was prepared and tested in the preliminary test.
Evaluation: Water solubility is much lower than 10 mg/L. Additional concentrations will not bring further information on when saturation is reached. Therefore this deviation does not affect the outcome and integrity of the study.
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification: Esacure 3644
Physical Description: Light yellow solid
Purity/Composition: UVCB
Storage Conditions: At room temperature protected from light
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 7.2
Temp.:
35 °C
pH:
7
Details on results:
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Esacure 3644.

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

  Pow log Pow Peak area (%)
Test item – peak 1 > 1.6´107 > 7.2 0.45
Test item – peak 2 > 1.6´107 > 7.2 6.4
Test item – peak 3 > 1.6´107 > 7.2 3.3
Test item – peak 4 > 1.6´107 > 7.2 3.3
Test item – peak 5 > 1.6´107 > 7.2 2.9
Test item – peak 6 > 1.6´107 > 7.2 0.31
Test item – peak 7 > 1.6´107 > 7.2 22
Test item – peak 8 > 1.6´107 > 7.2 6.5
Test item – peak 9 > 1.6´107 > 7.2 5.1
Test item – peak 10 > 1.6´107 > 7.2 20
Test item – peak 11 > 1.6´107 > 7.2 4.3
Test item – peak 12 > 1.6´107 > 7.2 4.4
Test item – peak 13 > 1.6´107 > 7.2 13
Test item – peak 14 > 1.6´107 > 7.2 2.8
Test item – peak 15 > 1.6´107 > 7.2 2.7
Test item – peak 16 > 1.6´107 > 7.2 2.3
Test item – peak 17 > 1.6´107 > 7.2 0.32
Conclusions:
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Esacure 3644. Pow = 7.2
Executive summary:

The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Esacure 3644. Pow = 7.2

Description of key information

Study conducted to recognised testing guidelines with GLP certification

Key value for chemical safety assessment

Log Kow (Log Pow):
7.2
at the temperature of:
35 °C

Additional information