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EC number: 201-148-0 | CAS number: 78-83-1
- 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

Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- other: Calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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: OASIS TIMES v2.27.19.13
2. MODEL (incl. version number): v.21.26
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CAS No.: 78-83-1, Smiles Code: CC(C)CO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: skin sensitization
- Unambiguous algorithm: skin sensitization with autoxidation
- Defined domain of applicability: Isobutanol is in the applicability domain of the model
- Appropriate measures of goodness-of-fit and robustness and predictivity: For substances in the applicability domain, a predictivity of 100 % was found for 100 industrial chemicals for the distinction of non-sensitizers of GHS Category 1.
- Mechanistic interpretation: Model predictions are based on simulation of skin metabolism and covalent interactions with proteins.
5. APPLICABILITY DOMAIN
- Descriptor domain: The chemical fulfills the general properties requirements and is in the interpolation structural space.
- Structural and mechanistic domains: N/A
- Similarity with analogues in the training set: not reported
6. ADEQUACY OF THE RESULT
The substance falls within the applicability domain of the model and the predictivity of the model for substance within its applicability domain was found to be reliable. Therefore, the preditction of isobutanol as a non-sensitizer is considered acceptable for the purposes of EC 1907/2006 and classification and labelling according to GHS criteria.
For further information see attached files for justification (QMRF & QPRF)
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 008
Materials and methods
- Principles of method if other than guideline:
- A quantitative structure-activity relationship (QSAR) system for the estimation of the skin sensitization potency that incorporates skin metabolism and consideres the potential of parent chemicals and/or their activated metabolites to react with skin proteins. A chemically divers training set was used and their skin sensitization potency assigned to one of three classes.
Test material
- Reference substance name:
- 2-methylpropan-1-ol
- EC Number:
- 201-148-0
- EC Name:
- 2-methylpropan-1-ol
- Cas Number:
- 78-83-1
- Molecular formula:
- C4H10O
- IUPAC Name:
- 2-methylpropan-1-ol
Constituent 1
Results and discussion
In vivo (LLNA)
Results
- Key result
- Parameter:
- EC3
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
The QSAR program calculated a negative sensitization potential of the test substance.
OASIS Times Mix V.2.25.8 assessed 2 -methylpropan-1 -ol and one metabolite as non sensitiser.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
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