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Diss Factsheets
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EC number: 218-485-4 | CAS number: 2162-73-4
- 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
![](https://poisoncentres.echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 12 June 2020
- 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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1cc(C(C)C)c(N=C(=O))c(C(C)C)c1N=C=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.
Data source
Reference
- Reference Type:
- other: estimation software
- Title:
- EPI Suite (v4.1): WSKOW v1.42 Programm
- Author:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: WSKOW v1.42
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Type of method:
- other: QSAR estimation
Test material
- Reference substance name:
- 2,4,6-triisopropyl-m-phenylene diisocyanate
- EC Number:
- 218-485-4
- EC Name:
- 2,4,6-triisopropyl-m-phenylene diisocyanate
- Cas Number:
- 2162-73-4
- Molecular formula:
- C17H22N2O2
- IUPAC Name:
- 2,4-diisocyanato-1,3,5-tris(propan-2-yl)benzene
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- CC(C)c1cc(C(C)C)c(N=C(=O))c(C(C)C)c1N=C=O
Results and discussion
Water solubility
- Water solubility:
- 0.005 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: based on an estimated logKow value of 7.56
Applicant's summary and conclusion
- Conclusions:
- A water solubility of 0.005141 mg/L was calculated based on an estimated logKow of 7.56 at a temperature of 25°C using the QSAR model WSKOW v 1.42 (EPISuite, US EPA 2012).
- Executive summary:
The water solubility of the registered substance was determined by the computer program WSKOW v1.42 (EPIWIN software) by US-EPA (2012). As first step, the program calculates the octanol-water partition coefficient and predicts subsequently the water solubility of the chemical compound. If relevant, the software utilizes different correction factors in these predictions. For the registered substance a water solubility of 0.005141 mg/L was calculated based on a estimated logPow of 7.56 at a temperature of 25°C. No correction factors were presented. Due to this estimation the substance is regarded to be insoluble in water.
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.
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