L-Leucine, 4-fluoro-N-[(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl]-, compd. with N-cyclohexylcyclohexanamine (1:1)

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

December 16, 2011 - January 27, 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: This study has been performed according to OECD and EU guidelines and in compliance with GLP principles.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

(1995)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

(O.J. no L142, 2008)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Version / remarks:

(1998)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

N-cyclohexylcyclohexanaminium (2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanoate

EC Number:

700-778-8

Cas Number:

1064076-86-3

Molecular formula:

C21H23F4NO4S.C12H23N

IUPAC Name:

N-cyclohexylcyclohexanaminium (2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanoate

Details on test material:

- Name of test material (as cited in study report): Biphenyl DCHA Salt
- Description: White powder

Results and discussion

Water solubility

Water solubility 1

Water solubility:

0.221 g/L

Temp.:

20 °C

pH:

7 - 7.2

Remarks on result:

other: value is mean of analysed concentrations after 24, 48 and 72 h of stirring and based on the response of the cationic part (m/z 182.2 amu)

Water solubility 2

Water solubility:

0.182 g/L

Temp.:

20 °C

pH:

7 - 7.2

Remarks on result:

other: value is mean of analysed concentrations after 24, 48 and 72 h of stirring and based on the response of the anionic part (m/z 462.1 amu)

Any other information on results incl. tables

Preliminary test

The content of test substance dissolved in the water sample after two times centrifugation for 5 minutes at 20°C and at 16421 g was 0.183 g/l based on the response of the cationic part of the test substance at m/z 182.2 amu and 0.190 g/l based on the response of the anionic part of the test substance at m/z 462.1 amu.

Main study

The centrifugation method was found to be sufficient to remove all undissolved test substance in three centrifugation steps.

The maximum difference (MD) of the concentrations determined in the 24, 48 and 72 hour test samples was ≤ 15%. Based on this, the water solubility of the test substance is given as the mean value of the analysed concentrations.

No test substance was detected in the pretreated sample from the blank water mixture.

The results of the preliminary test and the main study for both the cationic and anionic part of the test substance were considered comparable. The results from the main study are reported as water solubility of the test substance.

Water solubility of the test substance based on the response of the cationic part

Stirring time [hours]	Analysed test substance concentration [g/l]	Mean test substance concentration [g/l]	MD [%]	pH
24	0.219	0.221	3.5	7.0
48	0.217			7.1
72	0.225			7.2

Water solubility of the test substance based on the response of the anionic part

Stirring time [hours]	Analysed test substance concentration [g/l]	Mean test substance concentration [g/l]	MD [%]	pH
24	0.187	0.182	5.2	7.0
48	0.178			7.1
72	0.182			7.2

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
The flask method was applied for the determination of the water solubility of Biphenyl DCHA Salt.
The water solubility of the test substance at 20°C was 0.221 g/l based on the response of the cationic part of the test substance and 0.182 g/l based on the response of the anionic part of the test substance. The pH of the aqueous samples was 7.0 – 7.2.