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Diss Factsheets
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EC number: 946-383-6 | 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 23 May 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: US EPA On-Line EPI Suite™ v4.0 model WATERNT
2. MODEL (incl. version number): Version 1.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
2-ethylhexyl (3-isocyanato-4-methylphenyl)carbamate (CAS: 51604-48-9)
C1(C)C=CC(=CC=1N=C=O)NC(OCC(CCCC)CC)=O
2-ethylhexyl (3-isocyanato-2-methylphenyl)carbamate
C1C(N=C=O)=C(C(NC(=O)OCC(CCCC)CC)=CC=1)C
2-ethylhexyl (5-isocyanato-2-methylphenyl)carbamate (CAS: 68938-61-4)
C1=CC(=CC(=C1C)NC(=O)OCC(CC)CCCC)N=C=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:See attached QPRF
5. APPLICABILITY DOMAIN: See attached QPRF
6. ADEQUACY OF THE RESULT: See attached QPRF - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
- GLP compliance:
- no
- Other quality assurance:
- other: ISO 9001
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- 0.132 mg/L
- Conc. based on:
- test mat.
- Remarks on result:
- other: Information on loading of aqueous phase, incubation duration, temperature, and pH are not available
- Remarks:
- QSAR
- Details on results:
- The water solubility of the substance was assessed based on the constituents of the test substance which were all calculated to be: 0.13237 mg/L.
- Conclusions:
- The water solubility of the test substance is considered to be 0.13237 mg/L based on calculation by the US EPA On-Line EPI Suite™ v4.0 model WATERNT modelling programme.
- Executive summary:
The water solubility of the test substance is considered to be 0.13237 mg/L based on calculation by the US EPA On-Line EPI Suite™ v4.0 model WATERNT modelling programme.
The substance is highly water reactive and unstable in water, as it is designed as a water scavenger. As such, the water solubility and octanol partition coefficient studies, if conducted, would give values based on the reaction products and not the actual substance itself. As such, it is considered appropriate to assess the substance using QSAR data, rather than waive the study. The results of the QSAR investigation are therefore appended.
Reference
Description of key information
The water solubility of the test substance is considered to be 0.13237 mg/L based on calculation by the US EPA On-Line EPI Suite™ v4.0 model WATERNT modelling programme.
The substance is highly water reactive and unstable in water, as it is designed as a water scavenger. As such, the water solubility and octanol partition coefficient studies, if conducted, would give values based on the reaction products and not the actual substance itself. As such, it is considered appropriate to assess the substance using QSAR data, rather than waive the study. The results of the QSAR investigation are therefore appended.
Key value for chemical safety assessment
- Water solubility:
- 0.132 mg/L
- at the temperature of:
- 20 °C
Additional information
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.