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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2017-01-11 - 2017-12-22
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
OECD-Test Guideline 105, Edition dated 27.07.95
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: sponsor

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At ambient temperature
- Stability under test conditions: The test item is hydrolytically stable according to OECD 111 tier 1.
Key result
Water solubility:
25.9 g/L
Conc. based on:
test mat.
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
Conclusions:
The GLP study was performed according to OECD TG 105 without any deviations on the substance to be registered itself, the results were so obtained via a scientifically reasonable method. Hence, there is no doubt that the obtained results are not reliable: The water solubility was determined to be 25.9 g/L; the substance is very soluble in water.
Executive summary:

The test item 2,5-Dimercapto-1,3,4-thiadiazole (“DMTD”) was tested according to OECD-Guideline 105 with the “Flask Method”.

The criterion of the OECD 105 “If the concentrations measured in at least the two last vessels do not differ by more than 15%, the test is satisfactory. If the results from vessels 1, 2 and 3 show a tendency of increasing values, the whole test should be repeated using longer equilibration times.” is relevant to the saturation curve during the measurement of the water solubility. These criterions are reached by this determination. Therefore the test is valid.

During different runs for determination of the water solubility, the test item formed precipitations in aqueous solution after removing the remaining unsolved parts over several days. These precipitations had two different forms, yellow crystals and white fine particles. The test conditions and the specimen treatment were adapted to avoid these precipitations after the performance of the method given by the OECD 105.

According to the definition of the OECD-Guideline 105 the test item shows a water solubility of 25.9 g/l.

Endpoint:
water solubility
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
The hydrolytic degradation of 5-mercapto-1,3,4-thiadiazole-2-thiol-benzoate can be described as a pseudo-first order kinetic and the half-life of 5-mercapto-1,3,4-thiadiazole-2-thiol-benzoate was determined to be 1.91 h. 1,3,4-Dimercapto-thiadiazol (DMTD, CAS 1072-71-5) and benzoic acid (CAS 65-85-0) were identified as degradation products as expected by hydrolytical cleavage of the thioester group. It can be concluded that the substance hydrolyzes very rapidly in water, and relevant for further assessment are both degradation products. Water solubilities of the degradation products are:
1,3,4-Dimercapto-thiadiazol: 25.9 g/l (flask method, OECD 105, GLP)
Benzoic acid: 2 .892 -3.45 g/l (@20°C) resp. 2.991 -3.432 g/l (@25°C) (various handbook data)
Both degradation products can be considered as soluble in water.
Reason / purpose for cross-reference:
data waiving: supporting information
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Remarks:
peer-reviewed handbook
Qualifier:
no guideline required
GLP compliance:
no
Remarks:
not applicable
Key result
Water solubility:
>= 2.892 - <= 3.45 g/L
Temp.:
20 °C
Remarks on result:
other:
Remarks:
Several Handbook entries
Key result
Water solubility:
>= 2.991 - <= 3.432 g/L
Temp.:
25 °C
Remarks on result:
other:
Remarks:
Several Handbook entries
Conclusions:
Data was taken from a peer-reviewed handbook and can so considered to be reliable. Various entries on water solubility are available, indicating that benzoic acid is soluble in water.
Executive summary:

Various entries on water solubility are available in a peer-reviewed handbook, ranging from 2 .892 -3.45 g/l (at 20°C) resp. 2.991 -3.432 g/l (at 25°C).

Description of key information

Water solubility - Data waiving


The study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours) half-life: 1.91h 


Water solubility - CRC, 2010, Benzoic acid


Various entries on water solubility are available in a peer-reviewed handbook, ranging from 2.892 - 3.45 g/L (at 20°C) resp. 2.991 - 3.432 g/L (at 25°C).


Water solubility - OECD 105, SGS, 2017, DMTD


The test item 2,5-Dimercapto-1,3,4-thiadiazole (“DMTD”) was tested according to OECD Guideline 105 with the “Flask Method”.


The criterion of the OECD 105 “If the concentrations measured in at least the two last vessels do not differ by more than 15%, the test is satisfactory. If the results from vessels 1, 2 and 3 show a tendency of increasing values, the whole test should be repeated using longer equilibration times.” is relevant to the saturation curve during the measurement of the water solubility. These criterions are reached by this determination. Therefore the test is valid.


During different runs for determination of the water solubility, the test item formed precipitations in aqueous solution after removing the remaining unsolved parts over several days. These precipitations had two different forms, yellow crystals and white fine particles. The test conditions and the specimen treatment were adapted to avoid these precipitations after the performance of the method given by the OECD 105.


According to the definition of the OECD Guideline 105 the test item shows a water solubility of 25.9 g/L.

Key value for chemical safety assessment

Additional information

The substance is hydrolytically unstable and therefore a value for the water solubility cannot be provided. Consequently the water solubility has been measured for the hydolysis products.