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Diss Factsheets
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EC number: 418-420-1 | 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:
- weight of evidence
- 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
- Guideline:
- other: ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.6: QSARs and Grouping of Chemicals. May 2008.
- Specific details on test material used for the study:
- Constituent 1 SMILES: O=C(O[C@@H]1CC[C@H](C[C@H]1O)C(C)(C)C)C(=C)CConstituent 2 SMILES: O=C(O[C@@H]1C[C@@H](CC[C@H]1O)C(C)(C)C)C(=C)C
- Water solubility:
- 333.47 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The water soliubility of the substance was determined using the (Q)SAR WATERNT to be 333.47 mg/L (25 °C).
Reference
Table 2.0: Structural formula and inputs (SMILES) and Log Kow (if appropriate) with Water Solubility output of the substance
Note:All predictions are at 25 °C
Number | CAS RN | Constituent Name (IUPAC) | SMILES Notation | Molecular Weight | Typical Concentration (% w/w) | Water Solubility: WATERNT (mg/L) |
Constituent 1^ | Not assigned | (1R,2R,4R)-4-tert-butyl-2-hydroxycyclohexyl 2-methylprop-2-enoate | O=C(O[C@@H]1CC[C@H](C[C@H]1O)C(C)(C)C)C(=C)C | 240.34 | 52 | 333.47 |
Constituent 2^ | Not assigned | (1R,2R,5R)-5-tert-butyl-2-hydroxycyclohexyl 2-methylprop-2-enoate | O=C(O[C@@H]1C[C@@H](CC[C@H]1O)C(C)(C)C)C(=C)C | 240.34 | 44 | 333.47 |
^ As discussed in Section 1.5(d) of the QPRF, WATERNT does not encode for stereospecific SMILEs or other inputs with stereo descriptors. Consequentially, water solubility has been calculated for the non-stereospecific form of each constituent. The calculated water solubility values are expected to be representative of both stereospecific forms of each constituent. Both constituent molecules are of low molecular weight, with the larger functional groups (methacrylate and tert-butyl) separated by at least one carbon of the cyclohexane moiety. As a consequence, steric interactions, and by extension the relative orientation, of the larger functional groups is not expected to significantly affect the water solubility of the constituents when compared to the result calculated by the model.
Description of key information
Water Solubility = 333.47 mg/L; WATERNT v1.01 (QSAR); Byrne & Carson (2016).
Key value for chemical safety assessment
- Water solubility:
- 333.47 mg/L
- at the temperature of:
- 25 °C
Additional information
The water solubility was estimated as 333.47 mg/L using the (Q)SAR WATERNT v1.01. The (Q)SAR prediction was validated against the relevant OECD criteria and the prediction is deemed to be reliable for use in the endpoint (Byrne & Carson, 2016).
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.
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