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EC number: 213-050-5 | CAS number: 919-31-3
- 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
- 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)
Reference
Description of key information
Water solubility [3-(triethoxysilyl)propiononitrile]: Waived due to rapid hydrolysis in contact with water
Water solubility [3-(trihydroxysilyl)propiononitrile]: Above approximately 1000 mg/L condensation reactions can occur over time, limiting the concentration dissolved in water. The calculated solubility is 4E+03 mg/L (QSAR)
Water Solubility [ethanol]: miscible at 20°C
Key value for chemical safety assessment
Additional information
The requirement to conduct a water solubility study for the submission substance is waived on the basis that it hydrolyses rapidly to form 3-(trihydroxysilyl)propiononitrile and ethanol.
However, the water solubility of 3-(triethoxysilyl)propiononitrile has been calculated using a validated QSAR method to be 4E+03 mg/L.
In addition, the water solubility of the substance was determined using flask method with abbreviated equilibration time during method development in the hydrolysis study. In this study report, the submission substance was reported to have a water solubility of approximately 4400 mg/L at ambient temperature.
The silanol hydrolysis product, 3-(trihydroxysilyl)propiononitrile, may undergo condensation reactions in solution to give siloxane dimers, linear and cyclic oligomers and highly cross-linked polymeric particles (sol) that may over time form an insoluble gel. A dynamic equilibrium is established. The overall rate and extent of condensation is dependent on nominal loading, temperature, and pH of the system, as well as what else is present in solution.
The condensation reactions of silanetriols may be modelled as an equilibrium between monomer, dimer, trimer and tetramer, with the linear tetramer cyclising to the thermodynamically stable cyclic tetramer. At higher loadings, cross-linking reactions may occur. The reactions are reversible unless the cyclic tetramer concentration exceeds its solubility, in this case, the cyclic tetramer forms a separate phase, driving equilibrium towards the tetramer. At loadings below 500 mg/L of 3-(trihydroxysilyl)propiononitrile, the soluble monomer is expected to predominate in solution (>99%), with small amounts of dimer and oligomers. Condensation reactions are expected to become important at loadings above about 1000 mg/L causing the formation of insoluble polymeric particles (sols) and gels over time. Further information is given in a supporting report (PFA 2016am) attached in Section 13.
The hydrolysis product, 3-(trihydroxysilyl)propiononitrile, is very hydrophilic and hence the calculated solubility is 1.0E+06 mg/L using a QSAR method. This QSAR method for water solubility cannot be validated for silanetriols because the saturation concentration of silanetriols in water is limited by condensation reaction rather than lack of true solubility as discussed above. A prediction of 1E+06 mg/L is indicative but has no practical meaning. The prediction is however considered valid for use in environmental exposure modelling and toxicokinetics modelling because it is considered to adequately describe the hydrophilicity of the substance and hence the partitioning behaviour.
Ethanol is miscible with water (Riddick JA 1986).
References:
PFA (2016am). Peter Fisk Associates, Silanols and aquatic systems, 404.105.003
Riddick J A (1986). Riddick,J.A.; Bunger,W.B.; Sakano,T.K.; Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th ED. New York,NY: Wiley-Interscience. 2:PP.1325 1986.
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