1,6,10-Dodecatriene, 7,11-dimethyl-3-methylene-, (6E)-, hydrogenated

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental Starting Date: 09 June 2014 Experimental Completion Date: 22 August 2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2014

Report date:

2014

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:

1.25H Farnesene

IUPAC Name:

1.25H Farnesene

Test material form:

other: Clear colorless liquid

Details on test material:

Identification: 1.25H Farnesene
Appearance/Physical State: Clear colorless liquid
Lot: RV-752-153-2
Purity: 98.92%
Expiry Date: 01 March 2015
Storage Conditions: Approximately 4 °C, in the dark

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

>= 6.08 - <= 6.48

pH:

6.72

Any other information on results incl. tables

Results

Please see Attachment 2 of this Summary for the Typical Chromatography.

Computer estimation:

The estimated log₁₀P_owvalue for the test item was 7.18. The KOWWIN calculations in full are presented in Appendix 2 - Attachment 3 of this Summary.

 

Calibration curve:

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 3.8

 

Dead Time	Retention Time (min)		Mean Retention Time (min)
	Injection 1	Injection 2
Formamide	0.410	0.410	0.410

Table 3.9

 

Standard	Retention Time (min)		Mean Retention Time (min)	Capacity Factor (k')	Log10k'	Log10Pow
	Injection 1	Injection 2
1,5-Hexadiene	0.670	0.670	0.670	0.634	-0.198	2.87
Hexane	1.094	1.094	1.094	1.67	0.222	3.90
Myrcene	1.339	1.339	1.339	2.27	0.355	4.17
1-Octene	1.454	1.454	1.454	2.55	0.406	4.57
Octane	2.160	2.160	2.160	4.27	0.630	5.18
Nonane	3.175	3.182	3.179	6.75	0.830	5.65
Dodecane	11.873	11.873	11.873	28.0	1.45	6.10
Tetradecane	30.046	30.010	30.028	72.2	1.86	7.20

 

Partition coefficient of the sample:

The retention times, capacity factors and log₁₀P_owvalues determined for the sample are shown in the following table:

 

Table 3.10

 

Peak		Injection		Retention Time (min)		Capacity Factor (k')		Log10k'		Log10Pow		Mean Log10Pow		Partition Coefficient (Pow)
Test item 1		1		7.459		17.2		1.24		6.08		6.08		1.21 x 10^6
		2		7.459		17.2		1.24		6.08
Test item 2		1		11.376		26.8		1.43		6.48		6.48		3.05 x 10^6
		2		11.376		26.8		1.43		6.48

 

Range P_ow:                 1.21 x 10⁶to 3.05 x 10⁶

Range log₁₀P_ow:         6.08 to 6.48

 

Column eluent fractions:

The chromatograms of the three eluent fractions analysed by GC-MS are shown in Figure 3.2, Figure 3.3 and Figure 3.4 - Attachment 4 of this Summary.

All the test item isomers where present in the second fraction of column eluent, confirming that all the isomers came off the column after nonane and just before dodecane.

 

Applicant's summary and conclusion

Conclusions:

Please see the Executive Summary below for the Conclusion.

Executive summary:

The determination was carried out using an 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 (HPLC) with a suitable detector. 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 in the range of 1.21 x 10⁶to 3.05 x 10⁶, log₁₀ P_owin the range of 6.08 to 6.48.