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EC number: 248-698-8 | CAS number: 27859-58-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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. QA statement)
- 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. - 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.
Reference
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 |
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 |
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