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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
24 November 2015 to 6 September 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
>= 4.423 - <= 20.76
Remarks on result:
other: Calculated Partition Coefficient
Details on results:
Calculated values for the log Kow were determined for each of the specified constituents of the test substance stated in information provided by the Sponsor. The calculated values for log Kow ranged from 4.4225 to 20.7599.

Table 1: Calculated Values for Partition Coefficient

Common name

log Kow

R = C14:0

4.4225

R = C16:0

5.4047

R = C16:1

 

5.1897

R = C18:0

6.3869

R = C18:1

 

6.1719

R = C18:2

5.9569

R = C18:3

5.7419

R1= C14:0

R2 = C18:0

12.8791

R1 = C14:0

R2 = C18:3

12.2341

R1= C16:1

R2=C18:3

13.0013

R1 = C14:0

R2 = C16:0

R3 = C18:0

20.7599

R1 = C14:0

R2 = C16:1

R3 = C18:1

20.3299

R1 = C14:0

R2 = C16:1

R3 = C18:3

19.8999

 
Conclusions:
The test material was calculated to have a partition coefficient (Log Kow) that ranged from 4.4225 to 20.7599.
Executive summary:

The partition coefficient of the test material was investigated in a study which was performed under GLP conditions and in accordance with the standardised guideline OECD 123.

Consideration of the chemical structure and physical properties of the test material would lead to difficulties in determining a reliable partition coefficient by experimental means. It was therefore decided that estimated values would be calculated using appropriate software (Estimation Program Interface EPI ver. 4.1.)

The test material was calculated to have a partition coefficient (Log Kow) that ranged from 4.4225 to 20.7599.

Description of key information

The test material was calculated to have a partition coefficient (Log Kow) that ranged from 4.4225 to 20.7599.

Key value for chemical safety assessment

Additional information

The partition coefficient of the test material was investigated in a study which was performed under GLP conditions and in accordance with the standardised guideline OECD 123. The study was assigned a reliability score of 2 in accordance with the criteria for assessing data quality set forth by Klimisch et al. (1997).

Consideration of the chemical structure and physical properties of the test material would lead to difficulties in determining a reliable partition coefficient by experimental means. It was therefore decided that estimated values would be calculated using appropriate software (Estimation Program Interface EPI ver. 4.1.)

The test material was calculated to have a partition coefficient (Log Kow) that ranged from 4.4225 to 20.7599.