(R*,R*)-1,4-dimercaptobutane-2,3-diol

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

26 - 28 February 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

yes

Remarks:

see principles of method if other than guideline

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

Regulation (EC) No 440/2008

Deviations:

yes

Remarks:

see principles of method if other than guideline

Principles of method if other than guideline:

Due to very high water solubility of the test item, estimated in a preliminary test, a modified TG OECD 105 design was conducted. Instead of equilibrating a large amount of test item with water by stirring over several days and subsequently separating the test item from the saturated solution, water was added in a stepwise procedure to a defined amount of test item until complete dissolution occurred.

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

(R*,R*)-1,4-dimercaptobutane-2,3-diol

EC Number:

222-468-7

EC Name:

(R*,R*)-1,4-dimercaptobutane-2,3-diol

Cas Number:

3483-12-3

Molecular formula:

C4H10O2S2

IUPAC Name:

1,4-disulfanylbutane-2,3-diol

Specific details on test material used for the study:

Lot no.: 44606300 / 50774
Storage Conditions: 2–8 °C, under nitrogen

Results and discussion

Water solubility

Key result

Water solubility:

>= 785 g/L

Conc. based on:

test mat. (dissolved fraction)

Temp.:

22 °C

pH:

ca. 4

Details on results:

Preliminary test:
0.1 g of the test item were dissolved in 0.1 ml of ultra-pure water, indicating a water solubility of >1000 g/l.

Main test:
The results are given in the table in the next section. The water solubility of 1,4-Dithiothreitol was determined according to a modified test design based on the OECD 105 guideline.
The water solubility was determined as the mean of the replicates analysed with HPLC. As this method does not ensure complete saturation of the solution, it will be given as minimum value in mass per volume of solution.
The test is satisfactory if the concentrations of the three vessels do not differ by more than 15%.

Any other information on results incl. tables

HPLC determinations:

Test vessel	pH	Determined concentrations [g/l] Sample 1	Determined concentrations [g/l] Sample 2	Mean (g/L)
A	4	786	787	786
B	4	789	788	789
C	4	784	780	782
			Overall Mean	785

The concentrations of the three vessels differed by 0.9% (validity criterion given by OECD is met).

Applicant's summary and conclusion

Conclusions:

The water solubility of 1,4-Dithiothreitol (CAS no. 3483-12-3) was determined according to a modified test design based on the OECD 105 guideline.
The water solubility of the test item at 22°C was >=785 g/L. The pH of the aqueous samples was approx. 4.

Executive summary:

The water solubility of 1,4-Dithiothreitol (CAS no. 3483-12-3) was determined according to a modified test design based on the OECD 105 guideline due to the high water solubility of the test item.

To this end, increasing volumes of ultra-pure water were added in a stepwise procedure, to approximately 1000 mg of the test item at 22 °C until complete dissolution, which occurred after addition of 0.6 ml of water. The concentration of test item was subsequently determined by HPLC with UV detection and the pH using pH strips.

The determined water solubility of 1,4-Dithiothreitol at 22 °C and pH 4 is =785 g/l.

The validity criterion was fulfilled.