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

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

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:

guideline study

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Remarks:

As specified in the test guideline, since the shake flask method was not applicable the Pow was calculated from individual solubilities.

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Remarks:

As specified in the test guideline, since the shake flask method was not applicable the Pow was calculated from individual solubilities

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

Remarks:

As specified in the test guideline, since the shake flask method was not applicable the Pow was calculated from individual solubilities

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

no

Remarks:

As specified in the test guideline, since the shake flask method was not applicable the Pow was calculated from individual solubilities

GLP compliance:

yes (incl. QA statement)

Remarks:

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

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Analytical method:

other: not applicable

Key result

Type:

Pow

Partition coefficient:

0.375

Temp.:

20 °C

Remarks on result:

other: pH only reported for the water solubility test and not the octanol solubility test

Key result

Type:

log Pow

Partition coefficient:

-0.426

Temp.:

20 °C

Remarks on result:

other: pH only reported for the water solubility test and not the octanol solubility test

Details on results:

Solubility in n-octanol: 3.17E-02 g/L
Solubility in water: 8.45E-02 g/L

The test item is a salt comprised of an inorganic anion and an organic cation.

The partition coefficient of the anionic component was not determined as the test is not applicable to inorganic materials.

It was considered that the HPLC and shake-flask methods were not applicable to the test item.  Trial injections had been performed to assess the HPLC method and this demonstrated very little tendency for the test item to retain on the column and may have only generated a less than value based on the reference standard with the lowest log10Pow (0.3). Preliminary assessment of the shake flask method considered the solubilities may be too low, especially if the test item as a whole was required to dissolve to prepare a stock solution.

Therefore, an estimation of the partition coefficient was calculated based on the solubility of the test item (cationic component) in n-octanol and water.

Conclusions:

The partition coefficient of the cationic component of the test item has been estimated to be 0.375, log10 Pow of -0.426. The partition coefficient of the anionic component of the test item was not applicable due to it being inorganic.

Executive summary:

The partition coefficient of the cationic component of the test item has been estimated to be 0.375, log10 Pow of -0.426, for the cationic component of the test item based on its solubility in n-octanol and water, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. The partition coefficient of the anionic component of the test item was not applicable due to it being inorganic.

Description of key information

Pow 0.375, log Pow -0.426; EU Method A.8 (estimation based on individual solubilities in n-octanol and water); Fox J M (2019)

Key value for chemical safety assessment

Log Kow (Log Pow):

-0.426

at the temperature of:

20 °C

Additional information

The Log Kow reported corresponds to the cationic part of the substance. It is not feasible to determine the Log Kow for the anionic part of the substance, since it is inorganic.