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Diss Factsheets
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EC number: 218-900-9 | CAS number: 2277-19-2
- 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
Melting point / freezing point
Administrative data
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- October 30, 2020
- Reliability:
- 1 (reliable without restriction)
- 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
Toxicity Estimation Software Tool (T.E.S.T.)
2. MODEL (incl. version number)
Version 4.2.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=CCCCCC=CCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting Point
- Unambiguous algorithm: Consensus method, Hierarchical method, Group contribution method, FDA method, Nearest neighbor method (see attached justification).
- Defined domain of applicability: All of the models are based on a structural similarity analyses compared to a dataset consisting of melting temperatures for 9385 chemicals (from the EPI Suite database).
- Appropriate measures of goodness-of-fit and robustness and predictivity: A statistical validation of these methods can be found in the T.E.S.T. User Manual.
- Mechanistic interpretation: The basis for the models is a structural fragment analysis used to define substances for comparison.
5. APPLICABILITY DOMAIN
- Descriptor domain: All of the models are based on a structural similarity analyses compared to a dataset consisting of melting temperatures for 9385 chemicals (from the EPI Suite database).
- Structural and mechanistic domains: The methods used by each model to define the comparison set are described in detail in the attached justification.
- Similarity with analogues in the training set: Similarity coefficients for the analogs ranged from 0.58-0.95.
6. ADEQUACY OF THE RESULT
Regulatory purpose: The purpose of this modelling effort is to complete the requirements of a REACH registration dossier.
Approach for regulatory interpretation of the model result: The results will inform the nature of potential human and environmental exposures.
Outcome: The results of the modelling effort concludes that the subject chemical melts/freezes at very low temperatures. The substance is anticipated to remain in a liquid state at all temperatures anticipated under normal conditions of manufacture, processing and handling of the substance.
Conclusion: These results are adequate for prediction of the physical state of the substance under all foreseeable scenarios of human or environmental exposure.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Guideline:
- other: QSAR method
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Toxicity Estimation Software Tool (T.E.S.T.)
- Model(s) used: Consensus method, Hierarchical method, Group contribution method, FDA method, Nearest neighbor method
- Model description: see field 'Justification for non-standard information', and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', and 'Attached justification'
Test material
- Reference substance name:
- (Z)-non-6-enal
- EC Number:
- 218-900-9
- EC Name:
- (Z)-non-6-enal
- Cas Number:
- 2277-19-2
- Molecular formula:
- C9H16O
- IUPAC Name:
- (Z)-non-6-enal
- Test material form:
- liquid
Constituent 1
Results and discussion
Melting / freezing point
- Melting / freezing pt.:
- -4.55 °C
Any other information on results incl. tables
Method |
Predicted value (°C) |
Hierarchical clustering |
-12.36 |
Group contribution |
1.87 |
FDA |
2.98 |
Nearest neighbor |
-10.67 |
Applicant's summary and conclusion
- Conclusions:
- The melting point, based on the T.E.S.T. QSAR method is -4.55 degrees C.
- Executive summary:
The melting point was estimated using the T.E.S.T. QSAR method. The method used four different models to predict the melting point. The predicted result based on the consensus of the four models was -4.55 degrees C.
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.