(2-cyano-1-methylethyl)dodecylethylsulphonium tetrafluoroborate(1-)

Solubility in organic solvents / fat solubility

Administrative data

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2016-10-21

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

The octanol solubility of test substance was determined by measuring the concentration of test substance in n-octanol for a given test system vessel after an incubation period and at equilibrium conditions and at ambient temperature.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

(2-cyano-1-methylethyl)dodecylethylsulphonium tetrafluoroborate(1-)

EC Number:

276-380-9

EC Name:

(2-cyano-1-methylethyl)dodecylethylsulphonium tetrafluoroborate(1-)

Cas Number:

72140-65-9

Molecular formula:

C18H36NS.BF4

IUPAC Name:

(2-cyano-1-methylethyl)dodecylethylsulphonium tetrafluoroborate(1-)

Results and discussion

Solubility in organic solvents / fat solubility

Key result

Medium:

n-octanol

Solubility:

6 120 mg/L

Temp.:

22 °C

Test substance stable:

yes

Details on results:

The n-octanol solubilities of cation and anion components of MTDID 15670 at ambient room temperature (22 ± 2°C) were 5.19 mg/mL (RSD%=15%) and 0.924 mg/mL (RSD%=17%), respectively. Therefore, the determined MTDID 15670 n-octanol solubility was 6.12 mg/mL (RSD%=16%).

It should be noted that MTDID 15670 cation cannot be detected directly in n-octanol by LC/MS/MS. It should be diluted in methanol firstly and then diluted in aqueous 0.1% acetic acid for the detection. MTDID 15670 anion can be detected directly in n-octanol by LC/MS/MS. However, It was diluted in methanol firstly and then diluted in water to keep the consistency in the solution of calibration curve.

Any other information on results incl. tables

Table 1 Concentration of MTDID 15670 in n-Octanol

Samples	Cation Conc. (mg/mL)	Anion Conc. (mg/mL)	Total MTDID 15670 Conc. (mg/mL)
Sample 1, rep 1	6.99	1.13	8.12
Sample 1, rep 2	5.22	1.03	6.25
Sample 1, rep 3	6.00	1.11	7.11
Sample 1, Average	6.07	1.09	7.16
Sample 1, RSD%	15%	4.9%	13%
Sample 2, rep 1	5.06	0.938	6.00
Sample 2, rep 2	5.45	0.924	6.37
Sample 2, rep 3	4.49	0.850	5.34
Sample 2, Average	5.00	0.904	5.90
Sample 2, RSD%	9.7%	5.2%	8.9%
Sample 3, rep 1	4.11	0.724	4.83
Sample 3, rep 2	4.05	0.713	4.76
Sample 3, rep 3	5.35	0.900	6.25
Sample 3, Average	4.50	0.779	5.28
Sample 3, RSD%	16%	13%	16%
Inter-vial Average	5.19	0.924	6.12
Inter-vial RSD%	15%	17%	16%

 

Applicant's summary and conclusion

Conclusions:

MTDID 15670 solubility in n-octanol was preliminarily measured to be 6.12 mg/mL.

Executive summary:

A preliminarily study was conducted to determine the MTDID 15670 solubility in n-octanol. Triplicate samples were prepared at a nominal 100 mg/mL of MTDID 15670 in n-octanol in a nominal 1.5 mL polypropylene centrifuge tube. The samples were incubated in a shaker at 100 RPM and at average 30±1 °C for approximately 69 hours. Upon removal from the incubator, the samples were equilibration at ambient temperature for > 24 hours then centrifuged. Triplicate aliquots of each n-octanol sample were removed, diluted,and analyzed using LC/MS/MS. MTDID 15670 contains a sulfonium cation and a tetrafluoroborate anion components. The cation and anion concentration in octanol were measured independently in each of the samples, and MTDID 15670 concentration in the octanol was determined by summing the measured cation and anion concentration.The n-octanol solubilities of cation and anion components of MTDID 15670 at ambient room temperature (22 ± 2°C) were 5.19 mg/mL (RSD%=15%) and 0.924 mg/mL (RSD%=17%), respectively. The determined MTDID 15670 n-octanol solubility was 6.12 mg/mL (RSD%=16%).

 

This is a non-GLP preliminary study followed general accepted scientific principles. It is considered reliable with restriction.