6,10-Dodecadienal, 3,7,11-trimethyl-, (3S,6E)-

Partition coefficient

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 guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Test guideline 2

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

Test material information

Constituent 1

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 log₁₀P_owwas 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 log₁₀P_owvalues 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 log₁₀P_owvalue 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 log₁₀P_ow:          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, log₁₀P_ow 6.21.