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Diss Factsheets
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EC number: 266-549-5 | CAS number: 67024-46-8
- 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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 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 limited documentation / justification
- Justification for type of information:
- Prediction is valid and reliable. QPRF not provided as model output but all the aspects used for QPRF purposes are well explained in the in silico study report.
This in silico study is considered to be an acceptable alternative to laboratory testing and of sufficient reliability (equivalent of Klimisch 2 where the prediction has been generated using valid QSARs with limited documentation provided as model output) to meet the testing requirements of REACH for the bacterial mutagenicity endpoint.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 471 (Bacterial Reverse Mutation Assay)
- Deviations:
- not applicable
- Remarks:
- Not applicable to QSAR prediction.
- Principles of method if other than guideline:
- The final QSAR prediction was derived taking into account the results from multiple QSAR tools listed in the report. In addition to the QSAR models, the substance was also screened through various Ames bacterial mutagenicity relevant profilers incorporated into structural alert tools. Finally, the KREATiS Study Director reached a conclusion on the potential of the substance for the Ames bacterial mutagenicity of isopropyl 2-ethylhexanoate based on the QSAR results and
structural alert information from the different tools.
Tools:
OECD QSAR Toolbox v4.2
Danish QSAR Database
VEGA v1.1.4
Toxtree v2.6.13
US EPA T.E.S.T v4.2.1 - GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- Isopropyl 2-ethylhexanoate
- EC Number:
- 266-549-5
- EC Name:
- Isopropyl 2-ethylhexanoate
- Cas Number:
- 67024-46-8
- Molecular formula:
- C11H22O2
- IUPAC Name:
- isopropyl 2-ethylhexanoate
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Not applicable to QSAR prediction.
Method
Species / strain
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and E. coli WP2
- Metabolic activation:
- not applicable
- Test concentrations with justification for top dose:
- Not applicable to QSAR prediction.
- Vehicle / solvent:
- Not applicable to QSAR prediction.
Results and discussion
Test resultsopen allclose all
- Key result
- Species / strain:
- S. typhimurium TA 1535
- Metabolic activation:
- not applicable
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- other: Not applicable to QSAR prediction.
- Key result
- Species / strain:
- S. typhimurium TA 1537
- Metabolic activation:
- not applicable
- Species / strain:
- S. typhimurium TA 98
- Metabolic activation:
- not applicable
- Key result
- Species / strain:
- S. typhimurium TA 100
- Key result
- Species / strain:
- E. coli WP2 uvr A
- Additional information on results:
- This in silico study summarises the final results reported with each tool and provides a
conclusion on Ames bacterial mutagenicity of the query substance based on a consensus approach taking into account all the reliable predictions from multiple QSARs and structural alert tools. The overall conclusion of this QSAR study is that isopropyl 2-ethylhexanoate is predicted not to be a bacterial mutagen, i.e. it is predicted to be Ames negative.
Tool Conclusion on Ames Mutagenicity
OECD QSAR Toolbox v4.2: Non-mutagenic
Danish QSAR Database: Non-mutagenic
VEGA v1.1.4: Non-mutagenic
Toxtree v2.6.13: Non-mutagenic
US EPA T.E.S.T v4.2.1: Non-mutagenic - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Applicant's summary and conclusion
- Conclusions:
- An in silico study on bacterial mutagenicity, based on a consensus approach taking into account reliable predictions from multiple QSARs and structural alert tools, concludes that isopropyl 2-ethylhexanoate is not a bacterial mutagen, i.e. it is predicted to be Ames negative.
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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