Reaction mass of (3R)-3-methyl-5-[(1R,3R)-2,2,3-trimethylcyclopentyl]pentan-2-one and (3S)-3-methyl-5-[(1R,3R)-2,2,3-trimethylcyclopentyl]pentan-2-one

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: 20 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:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Remarks:

EXAMPLE: The determination was carried out using the flask method, Method A6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008.

Test material

Test material information

Constituent 1

Reference substance name:

NACET00502

IUPAC Name:

NACET00502

Constituent 2

Reference substance name:

119464-63-0 (planar)

IUPAC Name:

119464-63-0 (planar)

Test material form:

other: Clear to Pale Yellow Liquid

Details on test material:

Common/Commercial Name: NACET00502
Chemical Name: 3-methyl-5-((1R)-2,2,3-trimethylcyclopentyl)pentane-2-one
CAS Number: 119464-63-0 (planar)
Appearance/Physical State: Clear to Pale Yellow Liquid
Batch: S-13-11-1
Purity: 98.5%
Expiry Date: 24 December 2015
Storage Conditions: Room temperature in the dark

Results and discussion

Water solubility

Water solubility:

0.009 g/L

Temp.:

20 °C

Any other information on results incl. tables

Results

Preliminary Test

The preliminary estimate of water solubility was 5.82 mg/L at 20.0 ± 0.5 °C.

Main Test

Please see Attachment 1 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 PeakArea
Standard 10.1 mg/L	7.3943 x 10^5
Standard 10.2 mg/L	7.2660 x 10^5
Matrix Blank	None detected
Sample 1A	3.1852 x 10^5
Sample 1B	3.7728 x 10^5
Sample 2A	3.1222 x 10^5
Sample 2A	3.1610 x 10^5
Sample 3A	1.8300 x 10^5
Sample 3B	1.7921 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 ¼	24	9.63 x 10^-3	6.2
2	48 ½	24	8.70 x 10^-3	6.3
3*	72 ½	24	5.02 x 10^-3	6.3

 

Mean concentration:             9.17 x 10^-3 g/L at 20.0 ± 0.5 ºC (Samples 1 and 2)
Range:                                   8.70 x 10^-3 to 9.63 x 10^-3 g/L
Standard Deviation:               6.61 x 10^-4g/L

 

Validation

The linearity of the detector response with respect to concentration was assessed over the concentration range of 2.05 to 20.5 mg/L (n = 6). The results were satisfactory with a correlation coefficient (r²) of 0.991 being obtained.

 

 

*See Section Discussion in the Overall remarks, attachments section of this Summary

Applicant's summary and conclusion

Conclusions:

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

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 9.17 x 10^-3g/L of solution at 20.0 ± 0.5 °C.