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EC number: 277-242-0 | CAS number: 73037-34-0
- 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
Dissociation constant
Administrative data
Link to relevant study record(s)
Description of key information
The QSAR determination of the dissociation constant (pKa) for ditolylether disulfonic acid disodium salt, isomer mixture was performed using the ACD 7.0 software. The obtained pKa values were < 0.
Ditolylether disulfonic acid disodium salt, isomer mixture is an UVCB substance consisting of positional isomers of two basic structures [sodium salts of disulfonated and trisulfonated ditolylether].
Since variations in the positions of the substituents have influence on calculations by the program, the calculations are performed using eight representative constituents of ditolylether disulfonic acid disodium salt, isomer mixture. As generally dissociating properties of salts cannot be estimated by the program calculations were performed using the corresponding acids of representative constituents of ditolylether disulfonic acid disodium salt, isomer mixture.
The dissociation constants (pKa) of ditolylether disulfonic acid disodium salt, isomer mixture were estimated to be in a range of -0.61 to -0.10 for pKa1, in a range of -0.84 to -0.51 for pKa2 and in a range of -1.35 to -1.25 for pKa3.
The predicted value can be considered as reliable yielding a useful result for further assessment.
According to the estimated results, ditolylether disulfonic acid disodium salt, isomer mixture will be present mainly in deprotonated form under environmentally relevant pH 5-9.
Key value for chemical safety assessment
- pKa at 20°C:
- 0
Additional information
The QSAR determination of the dissociation constant (pKa) for ditolylether disulfonic acid disodium salt, isomer mixture was performed using the ACD 7.0 software.
Ditolylether disulfonic acid disodium salt, isomer mixture is an UVCB substance consisting of positional isomers of two basic structures [sodium salts of disulfonated and trisulfonated ditolylether].
Since variations in the positions of the substituents have influence on calculations by the program, the calculations are performed using eight representative constituents of ditolylether disulfonic acid disodium salt, isomer mixture. As generally dissociating properties of salts cannot be estimated by the program calculations were performed using the corresponding acids of representative constituents of ditolylether disulfonic acid disodium salt, isomer mixture.
The corresponding acids of the representative constituents of ditolylether disulfonic acid disodium salt, isomer mixture are:
A) 3-methyl-4-(3-methyl-4-sulfo-phenoxy)-benzenesulfonic acid
B) 2-methyl-4-(3-methyl-4-sulfo-phenoxy)-benzenesulfonic acid
C) 5-methyl-2-(2-methyl-4-sulfo-phenoxy)-benzenesulfonic acid
D) 5-methyl-2-(3-methyl-4-sulfo-phenoxy)-benzenesulfonic acid
E) 2-methyl-4-(2-methyl-4-sulfo-phenoxy)-benzene-1,3-disulfonic acid
F) 2-methyl-4-(3-methyl-4-sulfo-phenoxy)-benzene-1,3-disulfonic acid
G) 5-methyl-4-(4-methyl-2-sulfo-phenoxy)-benzene-1,3-disulfonic acid
H) 4-methyl-6-(4-methyl-2-sulfo-phenoxy)-benzene-1,3-disulfonic acid
The dissociation constants (pKa) of ditolylether disulfonic acid disodium salt, isomer mixture were estimated to be in a range of -0.61 to -0.10 for pKa1, in a range of -0.84 to -0.51 for pKa2 and in a range of -1.35 to -1.25 for pKa3.
The predicted values can be considered as reliable yielding a useful result for further assessment.
According to the estimated results, ditolylether disulfonic acid disodium salt, isomer mixture will be present mainly in deprotonated form under environmentally relevant pH 5-9.
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