Diphenyl[4-(phenylsulfanyl)phenyl] sulfonium hexafluoroantimonate(1-)

Solubility in organic solvents / fat solubility

Link to relevant study record(s)

Reference

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

03 December 2018 to 10 June 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Qualifier:

equivalent or similar to guideline

Guideline:

other: OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

Adapted to assess solubility in octanol

Qualifier:

equivalent or similar to guideline

Guideline:

other: EU Method A.6 (Water Solubility)

Deviations:

yes

Remarks:

Adapted to assess solubility in octanol

Qualifier:

according to guideline

Guideline:

other: CIPAC method MT 181

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

Date of Inspection: 21 August 2018 Date of Issue: 19 November 2018

Key result

Medium:

n-octanol

Solubility:

0.032 g/L

Temp.:

20 °C

Test substance stable:

not determined

Preliminary Test (MT 181)

The recorded observations for the contents of the cylinder after each addition of n-octanol are shown in the following table.

Table 3

Total Volume of n-Octanol Added (mL)	Saturation Concentration (g/L)	Observations
0.5	20.2	Undissolved test item present
1	10.1	Undissolved test item present
2	5.05	Undissolved test item present
3	3.36	Undissolved test item present
4	2.52	Undissolved test item present
5	2.02	Undissolved test item present
10	1.01	Undissolved test item present

The solubility was estimated to be less than 10 g/L and testing was continued using the adapted flask method.

Preliminary Test (Adapted Flask Method)

The preliminary estimate of the octanol solubility at 20.0 ± 0.5°C was 4.31 x 10^-2g/L for the cationic component of the test item.

Definitive Test (Adapted Flask Method)

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

Table 4

Solution	Mean Peak Area
Standard 0.104 mg/L	2.17672 x 10^6
Standard 0.259 mg/L	5.20444 x 10^6
Standard 0.512 mg/L	9.47764 x 10^6
Standard 1.01 mg/L	1.75807 x 10^7
Standard 1.04 mg/L	1.63916 x 10^7
Standard 2.07 mg/L	2.76730 x 10^7
Matrix blanks	none detected
Sample 1A	6.40855 x 10^6
Sample 1B	6.30578 x 10^6
Sample 2A	6.02035 x 10^6
Sample 2B	5.96878 x 10^6
Sample 3A	6.06432 x 10^6
Sample 3B	6.05059 x 10^6

The calibration curve from which the sample concentrations were interpolated had a correlation of 0.999 and the following formula:

y = -2.97 x 10⁶x²+ 1.94 x 10⁷x + 3.01 x10⁵

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

Table 5

Sample Number	Time Shaken at ~ 30 ºC (hours)	Concentration (g/L)
1	24	3.30 x 10^-2
2	48	3.09 x 10^-2
3	72	3.12 x 10^-2

Mean concentration:  3.17 x 10^-2g/L at 20.0 ± 0.5 ºC

Discussion

The test item was a salt comprised of an inorganic anion and an organic cation. The result of the test was applicable to the cationic component of the test item; it was utilised to estimate the partition coefficient of the the test item. The octanol solubility of the anionic component of the test item was not determined. This was because, being inorganic the partition coefficient was not applicable and the octanol solubility test was performed to estimate the partition coefficient.

Conclusions:

The octanol solubility of the cationic component of the test item has been determined to be 3.17E-02 g/L of solution at 20.0 ± 0.5 °C.

Executive summary:

The octanol solubility of the cationic component of the test item has been determined to be 3.17 x 10^-2  g/L of solution at 20.0 ± 0.5 °C , , using a flask method, based Method A.6 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.

Description of key information

3.17 x 10^-2  g/L for the cationic component of test item; similar to OECD 105; Fox J M (2019)

Key value for chemical safety assessment

Solubility in organic solvents at 20°C:

0.032 g/L