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EC number: 937-955-6 | CAS number: -
- 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
Additional toxicological data
Administrative data
- Endpoint:
- additional toxicological information
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 14 December 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Result predicted by calculation.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
- Principles of method if other than guideline:
- A structural activity relationship analysis was conducted using Derek for Windows (Lhasa Ltd., UK).
Test material
- Reference substance name:
- Reaction mass of 2-Ethylhexyl N-(5-isocyanato-2-methylphenyl)carbamate and 2-Ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate and N,N'-(4-Methyl-1,3-phenylene)bis(carbamic acid) C,C'-bis(2-ethylhexyl) ester
- EC Number:
- 937-955-6
- Molecular formula:
- components with the molecular formulae C25H42N2O4 and C17H24N2O3
- IUPAC Name:
- Reaction mass of 2-Ethylhexyl N-(5-isocyanato-2-methylphenyl)carbamate and 2-Ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate and N,N'-(4-Methyl-1,3-phenylene)bis(carbamic acid) C,C'-bis(2-ethylhexyl) ester
Constituent 1
Results and discussion
Any other information on results incl. tables
Results
When the structure was compared against the DEREK for Windows structure database, with tautomers and both implicit and explicit hydrogens included, there were five alerts:
-010 Isocyanate. Respiratory sensitisation.
-211 Isocyanate. Irritation (of the respiratory tract), Irritation (of the eye), Irritation (of the skin).
-304 Isocyanate or isothiocyanate. Mutagenicity, Chromosome damage.
-308 Alkyl carbamate. Chromosome damage.
-409 Isocyanate. Skin sensitisation.
There is a long history of occupational exposure to isocyanates resulting in respiratory and skin sensitisation, and irritation of respiratory tract, eye and skin. These compounds are highly reactive and frequently are very volatile which creates a situation in which irritation or sensitisation of the lung may occur. However, even the less volatile compounds may reach concentrations sufficient to cause irritation or sensitisation.
Irritation and sensitisation are greatly affected by physical parameters. Volatility will affect the respiratory tract. Skin penetration is favoured by relatively lipophilic molecules (Log P (octanol/water) = 1 - 4) of low molecular weight (<500). The Log P and molecular weight for the test material are 5.996 and 304.39 respectively. For many classes of chemicals (e.g. aliphatic amines) eye irritation is greatest for the more water soluble compounds which readily dissolve in the aqueous tear film on the cornea and conjunctiva. Liquid substances (cf. solids) have good tissue contact that promotes surface penetration and reactivity.
DEREK has indicated that irritation and sensitisation are plausible in humans. In the absence of further testing, the physical structure of the test material and the long history of toxicity due to isocyanates, supports the DEREK statement that such reactions are plausible.
Some alkyl carbamates are known to cause chromosome damage in vitro, with the primary example being ethyl carbamate. It goes through two biotransformations resulting in vinyl carbamate epoxide. It is this reactive epoxide which can cause chromosomal damage. Whether or not the test material will be metabolised to an epoxide will likely be affected by size and steric hindrance. DEREK has indicated that chromosome damage is plausible; in the absence of further testing this seems a reasonable conclusion. The data on mutagenicity and chromosome damage due to isocyanate exposure are mixed; however, DEREK again has indicated plausibility for this alert, which is reasonable in the absence of specific data on this compound.
Applicant's summary and conclusion
- Conclusions:
- There were five alerts:
-010 Isocyanate. Respiratory sensitisation.
-211 Isocyanate. Irritation (of the respiratory tract), Irritation (of the eye), Irritation (of the skin).
-304 Isocyanate or isothiocyanate. Mutagenicity, Chromosome damage.
-308 Alkyl carbamate. Chromosome damage.
-409 Isocyanate. Skin sensitisation. - Executive summary:
When the structure of the test material was compared against the DEREK for Windows structure database, with tautomers and both implicit and explicit hydrogens included, there were five alerts:
-010 Isocyanate. Respiratory sensitisation.
-211 Isocyanate. Irritation (of the respiratory tract), Irritation (of the eye), Irritation (of the skin).
-304 Isocyanate or isothiocyanate. Mutagenicity, Chromosome damage.
-308 Alkyl carbamate. Chromosome damage.
-409 Isocyanate. Skin sensitisation.
There is a long history of occupational exposure to isocyanates resulting in respiratory and skin sensitisation, and irritation of respiratory tract, eye and skin
Irritation and sensitisation are greatly affected by physical parameters. Volatility will affect the respiratory tract. Skin penetration is favoured by relatively lipophilic molecules (Log P (octanol/water) = 1 - 4) of low molecular weight (<500). The Log P and molecular weight for the test material are 5.996 and 304.39 respectively. For many classes of chemicals eye irritation is greatest for the more water soluble compounds which readily dissolve in the aqueous tear film on the cornea and conjunctiva.
DEREK has indicated that irritation and sensitisation are plausible in humans. In the absence of further testing, the physical structure of the test material and the long history of toxicity due to isocyanates, supports the DEREK statement that such reactions are plausible.
Some alkyl carbamates are known to cause chromosome damage in vitro, with the primary example being ethyl carbamate. It goes through two biotransformations resulting in vinyl carbamate epoxide. It is this reactive epoxide which can cause chromosomal damage. Whether or not the test material will be metabolised to an epoxide will likely be affected by size and steric hindrance. DEREK has indicated that chromosome damage is plausible; in the absence of further testing this seems a reasonable conclusion. The data on mutagenicity and chromosome damage due to isocyanate exposure are mixed; however, DEREK again has indicated plausibility for this alert, which is reasonable in the absence of specific data on this compound.
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