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

Water solubility

Administrative data

Endpoint:

water solubility

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.6 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Remarks:

The determination was carried out using the flask method, designed to be compatible with Method A6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

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

Results and discussion

Water solubility

Water solubility:

0.014 g/L

Temp.:

20 °C

Any other information on results incl. tables

Results

Preliminary Test

The preliminary estimate of water solubility was 13.5 mg/L at 20.0 ± 0.5 °C.

Main Test

Please see Attachment 1 of this Summary for the Typical Chromatography.

The mean peak areas relating to the standard and sample solutions are shown in the following table:

Table 3.10

 

Solution	Mean Peak Area
Standard 15.4 mg/L	1.0330 x 10^6
Standard 15.6 mg/L	1.0798 x 10^6
Matrix Blank	None detected
Sample 1A	1.8544 x 10^6
Sample 1B	1.5098 x 10^6
Sample 2A	4.6384 x 10^5
Sample 2A	4.8296 x 10^5
Sample 3A	4.7025 x 10^5
Sample 3B	5.0917 x 10^5

The concentration (g/L) of test item in the sample solutions is shown in the following table:

 

Table 3.11

 

Sample Number	Time Shaken at ~ 30 ºC (hours)	Time Equilibrated at 20 ºC (hours)	Concentration (g/L)	Solution pH
1*	24 ½	24	4.93 x 10^-2	6.4
2	48 ½	24	1.39 x 10^-2	6.5
3	72 ½	24	1.44 x 10^-2	6.3

 

Mean concentration:             1.41 x 10^-2 g/L at 20.0 ± 0.5 ºC (Samples 2 and 3)
Range:                                   1.39 x 10^-2 to 1.44 x 10^-2 g/L
Standard Deviation:              3.38 x 10^-4g/L

*See Overall remarks, attachments section for the Discussion.

  

Validation

The linearity of the detector response with respect to concentration was assessed over the concentration range of 2.06 to 20.6 mg/L (n = 6). The results were satisfactory with a correlation coefficient (r²) of 0.997 being obtained.

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Please see the Executive Summary for the Conclusion.

Executive summary:

The determination was carried out using the flask method, designed to be compatible with Method A6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

 

The test system consists of purified water with a resistivity of greater than 15MΩ.

Conclusion

The water solubility of the test item has been determined to be 1.41 x 10^-2g/L of solution at 20.0 ± 0.5 °C.