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EC number: 238-430-8 | CAS number: 14450-05-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 Mar - 29 Mar 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2,2-bis[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate
- EC Number:
- 238-430-8
- EC Name:
- 2,2-bis[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate
- Cas Number:
- 14450-05-6
- Molecular formula:
- C41H76O8
- IUPAC Name:
- 3-(nonanoyloxy)-2,2-bis[(nonanoyloxy)methyl]propyl nonanoate
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- > 6.2
- Remarks on result:
- other: pH and temperature not reported.
Any other information on results incl. tables
Partition Coefficient of the test item
Peak |
Area [%] |
Average area [%] |
Retention time tR[min] |
Average tR[min] |
Log Pow |
Peak 1 |
0.99 |
1.00 |
11.575 |
11.565 |
6.2 |
|
1.00 |
11.566 |
|||
|
1.00 |
11.561 |
|||
|
1.01 |
11.559 |
|||
Peak 2 |
2.16 |
2.18 |
28.107 |
28.008 |
7.6 |
|
2.18 |
28.027 |
|||
|
2.18 |
27.970 |
|||
|
2.18 |
27.929 |
The first two peaks of the test item elute in a range from 11.6 min to 28.0 min with methanol/water (90:10) as eluent. By applying the calibration equation and due to the fact that the main component does not eluate, the following partition coefficient can be extrapolated: log Pow > 6.20
The retention times of the reference items ranging from 2.8 to 6.7 minutes and the test item elutes from 11.6 minutes to 28.0 minutes.
Please note: the composition of the test item is summarized in the table below.
Test item |
Retention time (MeOH/H2O 90:10) [min] |
Retention time (MeOH) [min] |
Content [area-%] |
Peak 1 |
11.6 |
3.7 |
1.0* |
Peak 2 |
28.0 |
4.9 |
2.2* |
Peak 3 |
- |
6.4 |
0.6** |
Peak 4 |
- |
11.4 |
96.2** |
*used to calculate the log Pow
**eluate with 100% methanol and was only used for the composition
Applicant's summary and conclusion
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