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Diss Factsheets
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EC number: 249-793-7 | CAS number: 29710-25-6
- 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
Flash point
Administrative data
Link to relevant study record(s)
- Endpoint:
- flash point of flammable liquids
- 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
- Justification for type of information:
- 1. SOFTWARE
: Toxicity Estimation Software Tool (TEST) V. 4.2.1
2. MODEL (incl. version number)
: consensu method (The predicted toxicity is estimated by taking an average of the predicted toxicities from each of the above QSAR methodologies).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
: C(=O)(CCCCCCCCCCC(CCCCCC)O)OCC(CCCC)CC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The flash point is defined as the lowest temperature at which a chemical can vaporize to form an ignitable mixture in air. A dataset of 8362 chemicals was compiled from lookchem.com. Chemicals with flash points greater than 1000°C were omitted from the data set. The modeled property was the flash point in °C.
Statistical External Validation
For this property, the consensus method gives the best results in terms of prediction accuracy and coverage.
Please, refer to User’s Guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool) A Program to Estimate Toxicity from Molecular Structure, the user's guide describes the methods used by TEST to predict toxicity and physical properties (including the new mode of action based method used to predict acute aquatic toxicity). It describes all of the experimental data sets included in the tool. It gives the prediction results for each endpoint and physical property for the external data sets.
5. APPLICABILITY DOMAIN
Please, refer to User’s Guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool) A Program to Estimate Toxicity from Molecular Structure, the user's guide describes the methods used by TEST to predict toxicity and physical properties (including the new mode of action based method used to predict acute aquatic toxicity). It describes all of the experimental data sets included in the tool. It gives the prediction results for each endpoint and physical property for the external data sets.
6. ADEQUACY OF THE RESULT
The result is considered adeguate for C&L procedure and for risk assessment. Moreover, the result of the prediction is highlighted in green: that means the prediction is reliable. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- 2008
- Deviations:
- not applicable
- Qualifier:
- according to guideline
- Guideline:
- other: Practical guide How to use and report (Q)SARs (ECHA)
- Version / remarks:
- Version 3.1 – July 2016
- Deviations:
- not applicable
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Toxicity Estimation Software Tool (TEST) Version 4.2.1
- Model used: Flash point
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - GLP compliance:
- no
- Remarks:
- not relevant: a prediction was perfomed
- Other quality assurance:
- other: not relevant: a prediction was perfomed
- Type of method:
- other: a prediction was perfomed
- Flash point apparatus:
- other: not relevant: a prediction was perfomed
- Dynamic viscosity of test material:
- not relevant: a prediction was perfomed
- Specific details on test material used for the study:
- SMILE NOTATION: C(=O)(CCCCCCCCCCC(CCCCCC)O)OCC(CCCC)CC
CHEM : 2-Ethylhexyl 12-hydroxystearate
MOL FOR: C26-H52-O3 - Key result
- Flash point:
- 214.79 °C
- Remarks on result:
- other: Predicted value
- Remarks:
- Predicted value
- Flash point:
- 206.26 °C
- Remarks on result:
- other: Hierarchical clustering
- Remarks:
- predicted value
- Flash point:
- 238.08 °C
- Remarks on result:
- other: Group contribution
- Remarks:
- predicted value
- Flash point:
- 208.78 °C
- Remarks on result:
- other: FDA
- Remarks:
- Predicted value
- Flash point:
- 206.05 °C
- Remarks on result:
- other: Nearest neighbor
- Remarks:
- Predicted value
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Flash point °C: 214,79 (Consensus method) determined by T.E.S.T (Toxicity Estimation Software Tool) Version 4.2.1
- Executive summary:
A prediction of the flash point for the substance 2-ethylhexyl 12-hydroxyoctadecanoate was performed by by T.E.S.T (Toxicity Estimation Software Tool) Version 4.2.1 and it was equal to 214,79°C (Consensus method).
Adequacy of the QSAR:
1) QSAR model is scientifically valid.
2) The substance falls within the applicability domain of the QSAR model.
3) The prediction fits for regulatory purpose. The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3
4) The information related to the model applied, the results obtained are well documented.
Reference
Description of key information
A prediction of the flash point for the substance 2-ethylhexyl 12-hydroxyoctadecanoate was performed by by T.E.S.T (Toxicity Estimation Software Tool) Version 4.2.1 and it was equal to 214,79°C (Consensus method).
Key value for chemical safety assessment
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.