Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, 2-propen-1-yl ester, (1R,6S)-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental Starting Date: 10 June 2014 Experimental Completion Date: 19 December 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:

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:

NACET10419

IUPAC Name:

NACET10419

Constituent 2

Reference substance name:

1450841-11-8 (planar)

IUPAC Name:

1450841-11-8 (planar)

Test material form:

other: Clear to Pale Yellow Liquid

Details on test material:

Common/Commercial Name: NACET10419
Chemical Name: (6S)-Allyl 2,2,6-trimethylcyclohexanecarboxylate
CAS Number: 1450841-11-8 (planar)
Appearance/Physical State: Clear to Pale Yellow Liquid
Batch: KU31213
Purity: 100%
Expiry Date: 20 December 2015
Storage Conditions: Room temperature in the dark

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

>= 4.83 - <= 5.06

Temp.:

30 °C

Remarks on result:

other: Range value at the temperature of the column

Applicant's summary and conclusion

Conclusions:

Please see the Executive Summary for the Conclusion.

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.

 

Discussion

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

 

The test was performed at neutral pH with the test item in a non-ionized form.

 

The chromatography of the test item showed two sharp main peaks with well-defined and reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the test.

 

The four small peaks eluting at approximately 0.7 to 1.7 minutes in the sample chromatograms was considered to be most likely due to impurities in the test item.

   

Conclusion

The partition coefficient of the test item has been determined to be in the range 6.72 x 10⁴to 1.15 x 10⁵, log₁₀P_ow in the range 4.83 to 5.06.