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Diss Factsheets
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EC number: 202-485-6 | CAS number: 96-17-3
- 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:
- genetic toxicity in vitro
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: SAR estimation based on five analogue structures using OECD Toolbox
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: OECD Toolbox Application study history
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Guideline:
- other: SAR estimation
- GLP compliance:
- not specified
- Remarks:
- SAR estimation
- Type of assay:
- other: SAR estimation
Test material
- Reference substance name:
- Propionaldehyde
- EC Number:
- 204-623-0
- EC Name:
- Propionaldehyde
- Cas Number:
- 123-38-6
- IUPAC Name:
- propionaldehyde
- Reference substance name:
- Butanal
- IUPAC Name:
- Butanal
- Reference substance name:
- Butyraldehyde
- EC Number:
- 204-646-6
- EC Name:
- Butyraldehyde
- Cas Number:
- 123-72-8
- IUPAC Name:
- butyraldehyde
- Reference substance name:
- Isobutylaldehyde
- IUPAC Name:
- Isobutylaldehyde
- Reference substance name:
- Isobutyraldehyde
- EC Number:
- 201-149-6
- EC Name:
- Isobutyraldehyde
- Cas Number:
- 78-84-2
- IUPAC Name:
- 2-methylpropanal
- Reference substance name:
- Heptanal
- EC Number:
- 203-898-4
- EC Name:
- Heptanal
- Cas Number:
- 111-71-7
- IUPAC Name:
- heptanal
- Reference substance name:
- Valeraldehyde
- EC Number:
- 203-784-4
- EC Name:
- Valeraldehyde
- Cas Number:
- 110-62-3
- IUPAC Name:
- valeraldehyde
- Details on test material:
- SAR estimation of structually related chemicals:
CAS: 78-84-2 Name: Isobutylaldehyde
CAS: 110-62-3 Name: valeraldehyde
CAS: 111-71-7 Name: Heptanal
CAS: 123-38-6 Name: Propionaldehyde
CAS: 123-72-8 Name: Butanal
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Method
- Statistics:
- Subcategory structures (AMES Mutagenicity with and without S9 activation):
----------------------------------------------
CAS No.; Chem.Name; Structure; Endpoint value (-); Log_Kow_EPISUITE (-)
----------------------------------------------
78-84-2 Isobutylaldehyde C(=O)C(C)C -1.00 0.743
110-62-3 valeraldehyde C(=O)CCCC -1.00 1.31
111-71-7 Heptanal C(=O)CCCCCC -1.00 2.29
123-38-6 Propionaldehyde C(=O)CC -1.00 0.325
123-72-8 Butanal C(=O)CCC -1.00 0.816
Prediction statistic:
Number of data points, (N) = 5
Coeff. of determination, (R2, Q2) = N/A
Coeff. of determination, adj., (R2adj) = N/A
Residual standard deviation, (s) = 0.000
Fisher function, (F) = N/A
Square root of the average squared residual, (SDEC) = 0.000
95% of Residuals =< 0.000
Results and discussion
Any other information on results incl. tables
The mutagenic potential of 2-Methylbutanal was estimated using a read across strategy to five analogue structures. All are aldehydes that are linear or alpha branched (all saturated). The carbon structure is in the range of C3-C7 while the target molecule is C5. The five substances used for read across purpose show all negative results with and without S9 activation. It is therefore assumed that 2-Methylbutanal is also negative.
Subcategory structures:
----------------------------------------------
CAS No.; Chem.Name; Structure; Endpoint value (-); Log_Kow_EPISUITE (-)
----------------------------------------------
78-84-2 Isobutylaldehyde C(=O)C(C)C -1.00 0.743
110-62-3 valeraldehyde C(=O)CCCC -1.00 1.31
111-71-7 Heptanal C(=O)CCCCCC -1.00 2.29
123-38-6 Propionaldehyde C(=O)CC -1.00 0.325
123-72-8 Butanal C(=O)CCC -1.00 0.816
Prediction statistic:
Number of data points, (N) = 5
Coeff. of determination, (R2, Q2) = N/A
Coeff. of determination, adj., (R2adj) = N/A
Residual standard deviation, (s) = 0.000
Exiting data gap filling section:
Predicted value for "AMES-Salmonella Typhimurium TA 100","AMES-Salmonella Typhimurium TA 1535","AMES-Salmonella
Typhimurium TA 1537","AMES-Salmonella Typhimurium TA 1538","AMES-Salmonella Typhimurium TA 97","AMES-Salmonella
Typhimurium TA 98","E. coli WP2 uvrA" was accepted,
Predicted "AMES-Salmonella Typhimurium TA 100","AMES-Salmonella Typhimurium TA 1535","AMES-Salmonella Typhimurium
TA 1537","AMES-Salmonella Typhimurium TA 1538","AMES-Salmonella Typhimurium TA 97","AMES-Salmonella Typhimurium TA
98","E. coli WP2 uvrA" = -1.00 (-1.00 to -1.00; 95.0%)
Gaps filling approach = "Read-Across"
Approximation type = "Average"
Count of nearest neighbours = 5
Fisher function, (F) = N/A
Square root of the average squared residual, (SDEC) = 0.000
95% of Residuals =< 0.000
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative with metabolic activation
negative without metabolic activation
2-Methylbutanal is expected to be not mutagenic in bacteria (Ames test) with and without metabolic activation, based on the results of a structure-activity analysis obtained with the OECD Toolbox.
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