3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate

Solubility in organic solvents / fat solubility

Administrative data

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

Testing was conducted between 07 January 2009 and 17 April 2009.

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: 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 relevant results.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 116 (Fat Solubility of Solid and Liquid Substances)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

Date of inspection: 19/08/2008 Date of signature: 04/03/2009

Test material

Test material information

Constituent 1

Reference substance name:

3-{[(3R)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3R)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3R)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3R)-3-sulfanylbutanoyl]oxy}-2-({[(3R)-3-sulfanylbutanoyl]oxy}methyl)-2-({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3S)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3S)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3S)-3-sulfanylbutanoate

EC Number:

700-255-4

Cas Number:

31775-89-0

Molecular formula:

C21H36O8S4

IUPAC Name:

3-{[(3R)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3R)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3R)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3R)-3-sulfanylbutanoyl]oxy}-2-({[(3R)-3-sulfanylbutanoyl]oxy}methyl)-2-({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3S)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3R)-3-sulfanylbutanoate; 3-{[(3S)-3-sulfanylbutanoyl]oxy}-2,2-bis({[(3S)-3-sulfanylbutanoyl]oxy}methyl)propyl (3S)-3-sulfanylbutanoate

Results and discussion

Solubility in organic solvents / fat solubility

Key result

Medium:

other: coconut oil

Solubility:

> 14 - < 16.3 other: % w/w

Temp.:

37 °C

Test substance stable:

yes

Any other information on results incl. tables

1.1.1               Preliminary test

After the period of shaking the mixture of test material and coconut oil (48.5% test material) excess test material was observed to be present indicated by the presence of liquid phases; the top oil phase was clear pale yellow and the bottom test material phase was clear and colourless. 

1.1.2               Definitive test

The concentrations and observations are shown in the following table:

Sample Number	Concentration (% w/w)	Observations
1	10.2	Clear yellow solution with no visible excess test material
2	21.8	Translucent yellow liquid with excess test material present.
3	30.0	Translucent yellow liquid with excess test material present.
4	12.0	Single phase clear yellow solution with no visible excess test material
5	14.0	Single phase clear yellow solution with no visible excess test material
6	16.3	Single phase opaque yellow liquid.
7	18.1	Single phase opaque yellow liquid.

Applicant's summary and conclusion

Conclusions:

The substance was determined to be soluble in the range 14.0 to 16.3 % w/w with coconut oil at 37.0 ± 0.5°C.

Executive summary:

Fat solubility

The determination was carried out using a procedure based on Method 116 of the OECD Guidelines for Testing of Chemicals, 12 May 1981.

Overall result: Soluble in the range 14.0 to 16.3 % w/w with coconut oil at 37.0 ± 0.5°C.