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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
The study was conducted between 06 May 2015 and 15 October 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: 1= Reliable without restriction o GLP guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-{2-[(2-ethylhexyl)oxy]ethoxy}ethyl prop-2-enoate
Cas Number:
117646-83-0
Molecular formula:
C15H28O4
IUPAC Name:
2-{2-[(2-ethylhexyl)oxy]ethoxy}ethyl prop-2-enoate
Test material form:
other: liquid
Details on test material:
Identification:
M120

Appearance/Physical State:
Clear colorless liquid

Batch:
NC-5635-01

Purity:
99.4%

Expiry Date:
05 December 2015

Storage Conditions:
Room temperature, in the dark

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
4.59
Type:
Pow
Partition coefficient:
39 200

Any other information on results incl. tables

Results

Preliminary Test

The log10Powwas calculated to be:     3.54

The full KOWWIN calculation is presented below.

 

Main Test

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:

 

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

1.399

1.399

1.399

 

Standard

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

Benzene

2.391

2.396

2.393

0.710

-0.149

2.1

Toluene

3.047

3.056

3.052

1.18

0.072

2.7

Naphthalene

3.756

3.771

3.763

1.69

0.228

3.6

Phenanthrene

6.871

6.905

6.888

3.92

0.594

4.5

Triphenylamine

18.474

18.562

18.518

12.2

1.09

5.7

DDT

25.549

25.666

25.607

17.3

1.24

6.5

 

Partition Coefficient of Sample

The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:

 

Injection

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

1

7.585

4.42

0.645

4.59

2

7.580

4.42

0.645

4.59

 

Mean log10Pow:                      4.59
Partition coefficient:             3.92 x 104

 

Discussion

The result from the preliminary test indicated that the HPLC method was suitable for determination of partition coefficient.

 

As the test item does not contain any ionizable functional groups, testing was performed at approximately neutral pH with the test item in a non-ionized form.

 

The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time.

 

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test item has been determined to be 3.92 x 10^4, Log10 Pow 4.59.