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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:
2018
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

Constituent 1
Chemical structure
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

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