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EC number: 300-496-1 | CAS number: 93940-97-7
- 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
Endpoint summary
Administrative data
Link to relevant study record(s)
Description of key information
Key value for chemical safety assessment
- Bioaccumulation potential:
- low bioaccumulation potential
- Absorption rate - oral (%):
- 50
- Absorption rate - dermal (%):
- 50
- Absorption rate - inhalation (%):
- 100
Additional information
Assessment of the toxicokinetic behavior
Since no toxicokinetic studies are available for 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile (CAS 93940-97-7), the following assessment is based on the available physicochemical properties and results from other toxicological studies.
Physical chemical properties
3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile is a clear, colourless, homogenous, viscous liquid at 20 °C and 1013.25 hPa with a molecular weight of 276.4203 g/mol. The test item has a high water solubility of 32 g/L at 20.0°C. The log Kow was determined to be 2.0 at 23°C and the dissociation constant of the test substance (pKa) is 7.2 at 20 °C. Due to the very low vapour pressure of the test substance (0.0000022 hPa at 20 °C, 0.0000042 hPa at 25 °C and 0.000083 hPa at 50 °C.), the volatility of the substance is rather very low. The test substance does not contain any functional groups sensitive to hydrolysis. Therefore hydrolysis is not expected. The surface tension of an aqueous preparation of the test item (β=1 g/l) at 20 °C was found to be 58 mN/m. The test item was surface active.
Adsorption
Gastrointestinal absorption:
The test item has a high water solubility of 32 g/L at 20.0°C. Therefore, it is predicted to be readily dissolved into the gastrointestinal fluids. According to structural properties, hydrolysis is not expected, indicating that the substance might be present in the GI tract for the time required for absorption. The small molecular weight of < 500 g/mol, and the moderate log Kow of 2 make the test item favourable for absorption in the GI tract. In line with this,single and repeated dosing via the oral route resulted in systemic toxic effects in rats. In an acute oral toxicity study, two out of three females died after administration of 2000 mg/kg bw, whereas animals receiving 500 mg/kg bw did not show any signs of mortality (LD50 > 500 - < 2000 mg/kg bw). Furthermore, animals receiving the high dose showed clinical signs and symptoms of intoxication, e.g., poor and impaired general state, dyspnea, cowering positions, piloerection and tremor. Repeated dosing with 150 mg/kg bw/day caused decreased body weights, imbalances in haematology and clinical chemistry parameters, as well as organ damage targeting, e.g., the liver, brain and kidneys (OECD TG 422). It is therefore assumed that the test substance or its possible metabolites become systemically available after absorption along the gastro-intestinal tract.
Respiratory absorption:
Due to the very low vapour pressure of the test substance (0.0000022 hPa at 20 °C, 0.0000042 hPa at 25 °C and 0.000083 hPa at 50 °C.), the volatility of the substance is rather very low and inhalation exposure to vapors is hence considered to be also low.
Dermal absorption:
With a very low vapour pressure, the test substance will not evaporate in significant amounts from the skin and will be available for absorption. The molecular weight of < 500 g/mol, the high water solubility and the moderate log Kow of 2 favour dermal uptake. Although the physical chemical data indicate dermal absorption potential, single dosing via the dermal route didn’t result in systemic toxic effects in rats up to the limit dose of 2000 mg/kg bw. This indicates that the substance is unlikely to be absorbed by the skin to an extend at which an acutely toxic internal dose is reached. However, the substance has been identified as a skin sensitizer in an LLNA. Thus, some uptake must have occurred although it may only have been a small fraction of the applied dose.
Distribution and Accumulation
Since the test substance is a relatively small water-soluble molecule, it probably diffuses through aqueous channels and pores. Therefore, a distribution into different organs is assumed. In line with this, target organ toxicity was detected (e.g., liver, brain and kidneys) in rats after repeated dosing with 150 mg/kg bw/day. These findings were not reproducible in a subsequent 90-day study according to OECD TG 408 with dosages up to 100 mg/kg bw, showing that there is no accumuation potential of the registered substance. Due to the moderate log Kow of 2, the test substance is unlikely to accumulate in adipose tissue with the repeated intermittent exposure patterns normally encountered in the workplace but may accumulate if exposures are continuous.
Metabolism
Using the OECD toolbox vs.4.2, the in vivo Rat metabolism simulator provided 11 potential simulated metabolites, as well as 11 simulated skin metabolites. Studies assessing genotoxicity (Ames test; BASF, 2006; HPRT test, BASF, 2018; MNT, BASF, 2018) were negative, i.e. there is no indication of a reactivity of the test substance or its metabolites with macromolecules under the chosen test conditions.
No further data available.
Excretion
No data available.
Based on the molecular weight of the parent compound and its water solubility, it is conjectured that the test substance would probably primarily undergo a renal elimination.
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