Registration Dossier
Registration Dossier
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 276-763-0 | CAS number: 72676-55-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data

Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- June 2014
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Principles of method if other than guideline:
- Previous feasibility work provided indicative saturation levels for the test item (approximately 320 mg/l) and, as a result, the preliminary test detailed in Method A6 was not performed.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Water solubility:
- 167 mg/L
- Temp.:
- 25 °C
- pH:
- 3.11
- Details on results:
- The results obtained indicated increasing water solubility over time and as a result the mean value of tests 3 (Day 3), 4 (Day 4) and 5 (Day 5) was therefore used to calculate the mean water solubility value. The results were comparable to the light control sample and the results of tests 1 (Day 1) and 2 (Day 2) were significantly lower and hence not used. The tests for Day 3, 4 and 5 were within the acceptance criteria of the guideline (<15%).
- Conclusions:
- Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
The reported water solubility result is 167 mg/L at 25 +/- 1°C. - Executive summary:
According to EU method A.6 the water solubility of 5,5'-Dithiodi-1,3,4-thiadiazole-2(3H)-thione is 167 mg/L at 25°C.
Reference
Results of pH analysis
Test solution | pH | Lambda max (nm) | Absorbance | Amount determined from linearity graph (mg/L) | Water solubility (mg/L in filtrate) |
H2O in DMSO | 7.33 | No peaks detected | Not Applicable | Not Applicable | |
1 day test | 3.34 | 352.8 | 0.266 | 5.43 | 136 |
2 day test | 3.28 | 352.9 | 0.254 | 5.18 | 130 |
3 day test | 3.28 | 352.9 | 0.332 | 6.78 | 170 |
4 day test | 3.16 | 352.7 | 0.323 | 6.60 | 165 |
5 day test | 3.11 | 352.6 | 0.324 | 6.62 | 166 |
Light control test | 3.08 | 352.6 | 0.325 | 6.64 | 166 |
Analysis of Water Solubility Test Solutions by Mass Spectrometry
The water solubility test solutions were analysed byFlow Injection Electrospray Mass Spectrometry after intial examination by Direct Infusion.
Analysis Parameters
All water solubility test solutions were submitted for analysis, without any additional treatment, initially by flow injection electrospray in positive and negative ion detection modes using the conditions detailed below. A blank control (water) was analysed in the same manner.
Day 3, 4, 5 and Light Control test solutions were analysed by positive ion detection mode on the same day as UV analysis, but were then stored in a refrigerator for 12 days until being analysed by negative ion detection mode.
Day 1 and 2 test solutions were analysed by negative ion detection mode after storage for 4 days in a refrigerator but were then stored in a refrigerator for a further 7 days until being analysed by positive ion detection mode.
On removal from the refrigerator after 12 days storage it was observed that a white precipitate had settled out of solution in test solutions from Day 3, 4, 5 and light control. No precipitate was observed in the Day 1 and 2 test solutions. As a result, the overlying solution was removed for analysis of the Day 3, 4, 5 and light control test solutions.
Initial examination by direct infusion gave spectra that contained numerous ions which were also present in the data from the water control and therefore these data are not reported. In order to generate more useful spectra the test solutions were examined by flow injection electrospray MS so that the background spectra could be subtracted from the sample data. The flow injection electrospray analysis was performed on all test solutions after storage in the refrigerator for 11 or 12 days as detailed above.
Results
No evidence of the test item was observed in positive ion mode. All of the positive ion spectra showed the following ions:
m/z129, 173, 217, 261 etc. to 569, consistent with [M+Na]+ from polyethylene glycol (i.e. H[OC2H4]nOH where n= 2 to 12), andm/z331, 375, 419, 463 etc. to 947, consistent with [M+Na]+from polyethoxylated nonylphenol (i.e. C9H19-Ph-O[C2H4O]nH where n= 2 to 16).
Comparison of the ion intensities suggests that the ethoxylated nonylphenol components were present at relatively higher levels in the day 1 and 2 samples and the polyethylene glycol components were dominant in the day 3 to 5 samples. It is not known why the intensity of the ethoxylated nonyl phenol and the polyethylene glycol varied over time.
Polyethoxylated species ionise well in positive ion mode and may suppress ionisation of other species present (Antignacet al., 2005). As a result, the test substance may not be detected when polyethoxylated species are present. It is not clear why the ethoxylated species interferes in this experiment and not in the preceding feasibility study.
The negative ion spectra from all the solutions showed an ion atm/z149, likely due to [M]-that results from the fragmentation of the dimer test item, due to the reducing conditions present in negative ion mass spectroscopy.
The ions atm/z117 is likely due to the dihydroxy equivalent of the dithio monomer fragment. The ions at 58 and 90 are unidentified fragments.
Conclusion
On review of the mass spectrometry data obtained from the water solubility test solutions, no evidence of the test item was observed in positive ion mode.
In negative ion mode an ion at m/z 149 observed, consistent with the [M]-of the monomer fragment expected from the cleavage of the disulphide bond of the test item.
Mass spectrometry cannot differentiate between the various tautomers (of either the test item or the monomer fragment); tautomers, by definition, have equal mass. UV-Vis method may or may not differentiate between the tautomers, but for the purposes of this analysis, this report assumes that the UV absorbance reflects the total of all three tautomers of the test substance as well as the conjugate bases present in aqueous solution.
Description of key information
Key value for chemical safety assessment
- Water solubility:
- 167 mg/L
- at the temperature of:
- 25 °C
Additional information
Key Study:
In an EU Method A.6 (shake flask) study, conducted according to GLP, the water solubility of 5,5'-Dithiodi-1,3,4-thiadiazole-2(3H)-thione is 167 mg/L at 25°C ± 1°C (Intertek Pharmaceutical Services Manchester, 2016).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
