Reaction mass of 2-[7-isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane and 2-[8-isopropyl-6-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

March 10, 2008 - May 23, 2008

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: The study was performed in accordance with the EC A.8 and OECD 117 guidelines and complied with the principles of GLP.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2008

Report date:

2008

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

(1992)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

(1989)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of 2-[7-isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane and 2-[8-isopropyl-6-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane

EC Number:

916-737-4

Molecular formula:

Reaction mass of 2-[7-isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane and 2-[8-isopropyl-6-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane

IUPAC Name:

Reaction mass of 2-[7-isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane and 2-[8-isopropyl-6-methylbicyclo[2.2.2]oct-5-en-2-yl]-1,3-dioxolane

Test material form:

other: Liquid

Details on test material:

Please note that although the substance is stated as a mono-constituent substance 2-(6-methyl-8-(-1-methylethyl)bicyclo(2.2.2)oct-5-en-2(3)-yl-1,3-dioxolane in the report, recent analytical data had been determined the substance to be a multi-constituent (Reaction mass of 2-(7-isopropyl-5(6)-methylbicyclo[2.2.2]oct-5-en-2-yl)-1,3-dioxolane and 2-(8-isopropyl-5(6)-methylbicyclo[2.2.2]oct-5-en-2-yl)-1,3-dioxolane). As the chemical manufacturing process has not changed since the report was written, the recent analytical information is relevant to the batch which was tested.

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

5.2

Temp.:

35 °C

Remarks on result:

other: Peak 1 (Peak area of 2.7%). Non-buffered mobile phase

Partition coefficient 2

Type:

log Pow

Partition coefficient:

5.3

Temp.:

35 °C

Remarks on result:

other: Peak 2 (Peak area of 77.4%). Non-buffered mobile phase

Partition coefficient 3

Type:

log Pow

Partition coefficient:

5.5

Temp.:

35 °C

Remarks on result:

other: Peak 3 (Peak area of 2.5%). Non-buffered mobile phase

Partition coefficient 4

Type:

log Pow

Partition coefficient:

5.6

Temp.:

35 °C

Remarks on result:

other: Peak 4 (Peak area of 16.1%). Non-buffered mobile phase

Details on results:

- The HPLC chromatogram of the test substance shows four peaks with relative peak areas (in brackets) of more than 1%, at average retention times of 15.56 minutes (~2.7%), 16.45 minutes (~77.4%), 18.33 minutes (~2.5%) and 19.00 minutes (~16.1%)

Any other information on results incl. tables

 

	Retention time 1^stmeasurement [minutes]	Retention time 2^ndmeasurement [minutes]	Average [minutes]
Peak 1	15.61	15.50	15.56
Peak 2	16.52	16.39	16.45
Peak 3	18.40	18.27	18.33
Peak 4	19.07	18.92	19.00

 

Applicant's summary and conclusion

Conclusions:

The log Pow of the substance has been determined using the HPLC method (GLP-compliant study in accordance with EC A.8 and OECD 117). The HPLC chromatogram of the test substance showed 4 peaks with relative peak areas of more than 1%. The log Pow for the peaks were determined to be 5.2 (relative peak area: 2.7%), 5.3 (relative peak area: 77.4%), 5.5 (relative peak area: 2.5%) and 5.6 (relative peak area: 16.1%).