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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:
Start date of the experimental work: 23 August 2018 and Completion date of the experimental work: 31 October 2018.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
other: EU Regulation (EC) 440/2008, Annex Part A test A.8.
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
other: software estimation: KOWIN v 1.68 and EPIWEB 4.1 (uses smiles)
Remarks:
Due to the nature of the test material it was not considered feasible to determine the partition coefficient values experimentally therefore a prediction software was used for the determination of the partition coefficient.
Partition coefficient type:
octanol-water
Analytical method:
other: no analytical method was performed
Key result
Type:
log Pow
Partition coefficient:
>= 3.4 - <= 5.3
Remarks on result:
other: software estimation
Remarks:
Due to the nature of the test material it was not considered feasible to determine the partition coefficient values experimentally therefore prediction sofware was used for the partition coefficient determination.

1) Results: Preliminary estimation of partition coefficient

Solvent

Mass of sample (mg)

Solvent volume (ml)

Predicted solubility (g/L)

Log P

Water

4

1000

0.004

> 5.4

Octanol

700

0.7

> 1000.00

 

Estimated log Pow= > 6

Comments

Due to nature of the test material it was not considered feasible to determine the partition coefficient values experimentally.

In accordance with test guidance and with the approval of the Sponsor, prediction software was used for the determination of the partition coefficient.

The analysis data indicates that the test material consists mainly of the C12 to C14 homologues, however the composition and purity data would allow for the presence of a few percent of the C16 homologue.

2) Results: Software Estimation

The prediction software (EPIWEB 4.1) uses SMILES input to calculate the Partition Coefficient.

 

XJT-785 Experimental Results for the Structure based on a C12 chain length

 

KOWWIN v1.68        3.36

 

XJT-785 Experimental Results for the Structure based on a C16 chain length

 

KOWWIN v1.68        5.33

 

 

The theoretical partition coefficient result for reporting will be given as a range based on the C12 and C16 homologue structures.

 

Result : 3.4 – 5.3 (estimated)

Conclusions:
The partition coefficient was estimated to be in the range : 3.4 – 5.3 (estimated via software)
Executive summary:

The partition coefficient (also known as distribution coefficient) is a physicochemical property of a material, which reflects the relative aqueous, and lipid solubilities and ionization behaviour. The phase distribution is independent of the concentration of dilute species.

The test is conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.8.

Due to the nature of the test material it was not considered feasible to determine the partition coefficient values experimentally therefore prediction sofware was used for the partition coefficient determination.

The partition coefficient was estimated to be in the range : 3.4 – 5.3 (estimated)

Description of key information

Due to the nature of the test material it was not considered feasible to determine the partition coefficient values experimentally therefore prediction sofware was used for the partition coefficient determination.

The partition coefficient was estimated to be in the range : 3.4 – 5.3 (estimated)

Key value for chemical safety assessment

Additional information