Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
24 November 2015 to 9 September 2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Principles of method if other than guideline:
Due to the characteristics of the test substance, it was not possible to determine experimental values for the partition coefficient (log Pow). It was decided that estimated values would be calculated using appropriate software.
GLP compliance:
yes (incl. certificate)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
>= 3.286 - <= 6.086
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 3.2863 for (E)-2-(nonenyl)butane-1,4-dioic acid to 6.0859 for (E)-2-(pentadecenyl)butane-1,4-dioic acid.

Table 1: Calculated Values for Partition Coefficient

Common name

log Kow

Test material

4.6861

(nonenyl)succinic acid

3.2863

(decenyl)succinic acid

3.7774

(undecenyl)succinic acid

4.2685

(tridecenyl)succinic acid

5.1772

(tetradecenyl)succinic acid

5.6683

(pentadecenyl)succinic acid

6.0859

Conclusions:
The test material was calculated to have a partition coefficient (Log Kow) that ranged from 3.2863 to 6.0859.
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 107.

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/Log Pow) that ranged from 3.2863 to 6.0859.

Description of key information

The test material was calculated to have a partition coefficient (Log Kow/Log Pow) that ranged from 3.2863 to 6.0859.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.76

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 107. 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 determined 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/Log Pow) that ranged from 3.2863 to 6.0859.

For use in the Chemical Safety Assessment Log Kow values were calculated for each of the constituents of the test substance (i.e.(tetrapropenyl)succinic acid). These values ranged from 3.2863 (for (E)-2-(nonenyl)butane-1,4-dioic acid) to 6.0859 (for (E)-2-(pentadecenyl)butane-1,4-dioic acid). Since all of the constituents are present in variable ranges in the test substance, the log Kow values were normalized to 100% based on the highest values of the percentages ranges for all constituents; the resulting weighted average log Kow is 4.76 (see table below).

Constituent common name

Percentage range [%]

Log Kow

Maximum adjusted percentage [%]

Log Kow Component

(tetrapropenyl)succinic acid

50-85

4.6861

53.46

2.51

(nonenyl)succinic acid

0-2

3.2863

1.26

0.04

(decenyl)succinic acid

3-7

3.7774

4.40

0.17

(undecenyl)succinic acid

10-25

4.2685

15.72

0.67

(tridecenyl)succinic acid

0-20

5.1772

12.58

0.65

(tetradecenyl)succinic acid

0-15

5.6683

9.43

0.53

(pentadecenyl)succinic acid

0-5

6.0859

3.14

0.19

Weighted average

 

 

 

4.76