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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental Starting Date: 19 June 2015 Experimental Completion Date: 04 August 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

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

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(3S,6E)-3,7,11-trimethyldodeca-6,10-dienal
EC Number:
810-298-1
Cas Number:
194934-66-2
Molecular formula:
C15H26O
IUPAC Name:
(3S,6E)-3,7,11-trimethyldodeca-6,10-dienal
Test material form:
liquid

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
6.21
Temp.:
30 °C
pH:
6.92

Any other information on results incl. tables

Results

Preliminary estimate

The log10Powwas calculated to be:    5.83

The full KOWWIN calculation is presented in Appendix 3 - Attachment 2 of this Summary.

Definitive test

Typical chromatography is presented as Appendix 4 - Attachment 3 of this Summary.

 

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:

Table 3.11

 

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

3.098

3.096

3.097

 

Table 3.12

 

Standard

Retention Time (mins)

Capacity Factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

Benzene

4.486

4.486

4.486

0.449

-0.348

2.1

Toluene

5.216

5.216

5.216

0.684

-0.165

2.7

Naphthalene

5.742

5.742

5.742

0.854

-6.85 x 10-2

3.6

Phenanthrene

7.906

7.906

7.906

1.55

0.191

4.5

Triphenylamine

14.423

14.418

14.421

3.66

0.563

5.7

DDT

19.386

19.396

19.391

5.26

0.721

6.5

Partition coefficient of sample

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

 

Table 3.13

 

Injection

Retention Time (mins)

Capacity Factor (k′)

Log10k'

Log10Pow

1

16.829

4.43

0.647

6.21

2

16.832

4.44

0.647

6.21

 

Mean log10Pow:          6.21
Partition coefficient:  1.63 x 106

 

 

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test item has been determined to be 1.63 x 10^6, log10Pow 6.21.
Executive summary:

The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

 

The test system consisted of a high performance liquid chromatograph with a suitable detector (UV/VIS). A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.

Conclusion

The partition coefficient of the test item has been determined to be 1.63 x 106, log10Pow 6.21.