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EC number: 236-770-1 | CAS number: 13477-62-8
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: In silico
- Type of information:
- (Q)SAR
- Remarks:
- OECD toolbox
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- secondary source
- Title:
- 28.02.2014 18:15 [R]: Negative; Estimation for EC3, Skin Sensitisation for CAS 13477-62-8
- Author:
- BASF SE
- Year:
- 2 014
- Bibliographic source:
- QSAR toolbox
Materials and methods
- Principles of method if other than guideline:
- QSAR Toolbox prediction for single chemical
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Tetrahydro-2-isobutyl-4-methyl-2H-pyran
- EC Number:
- 236-770-1
- EC Name:
- Tetrahydro-2-isobutyl-4-methyl-2H-pyran
- Cas Number:
- 13477-62-8
- Molecular formula:
- C10H20O
- IUPAC Name:
- 4-methyl-2-(2-methylpropyl)oxane
- Details on test material:
- SMILES:CC(C)CC1CC(C)CCO1
Constituent 1
In vivo test system
Test animals
- Species:
- other: not applicable
- Strain:
- other: not applicable
- Details on test animals and environmental conditions:
- not applicable
Results and discussion
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation",EC3
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
and(not
"b")) and("c"
and(not
"d")) ) and("e"
and "f") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.2
Domain logical expression index: "b"
Referential boundary:The target chemical should be classified
as Acylation OR Acylation >> Direct acylation involving a leaving group
OR Acylation >> Direct acylation involving a leaving group >> Carbamates
OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >>
Dithiocarbamates OR Acylation >> Ester aminolysis or thiolysis OR
Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters OR
Ionic interaction OR Ionic interaction >> Substituted guanidines OR
Ionic interaction >> Substituted guanidines >> Guanidines OR Michael
Addition OR Michael Addition >> alpha,beta-Unsaturated carbonyl
compounds OR Michael Addition >> alpha,beta-Unsaturated carbonyl
compounds >> Lactones OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael Addition
>> Michael addition on conjugated systems with electron withdrawing
group >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Michael Addition >> Michael addition on conjugated systems with electron
withdrawing group >> Conjugated systems with electron withdrawing groups
OR Michael Addition >> Michael type addition on azoxy compounds OR
Michael Addition >> Michael type addition on azoxy compounds >> Azoxy
compounds OR Nucleophilic addition OR Nucleophilic addition >> Addition
to carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff
base formation >> Schiff base formation with carbonyl compounds OR
Schiff base formation >> Schiff base formation with carbonyl compounds
>> Aldehydes OR SN2 OR SN2 >> Interchange reaction with sulphur
containing compounds OR SN2 >> Interchange reaction with sulphur
containing compounds >> Thiols and disulfide compounds OR SN2 >>
Nucleophilic substitution at a Nitrogen atom OR SN2 >> Nucleophilic
substitution at a Nitrogen atom >> N-Nitroso compounds OR SN2 >>
Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic
substitution at sp3 carbon atom >> N-Nitroso compounds OR SN2 >>
Nucleophilic substitution at the central carbon atom of N-nitroso
compounds OR SN2 >> Nucleophilic substitution at the central carbon atom
of N-nitroso compounds >> N-Nitroso_compounds OR SN2 >> Ring opening
SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines
and Sulfuranes OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >>
SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and
thioesters by Protein binding alerts for skin sensitization by OASIS
v1.2
Domain logical expression index: "c"
Referential boundary:The target chemical should be classified
as No alert found by Protein binding by OECD
Domain logical expression index: "d"
Referential boundary:The target chemical should be classified
as Acylation OR Acylation >> Direct Acylation Involving a Leaving group
OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates
OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction
at sp3 carbon atom >> Allyl acetates and related chemicals by Protein
binding by OECD
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value
of log Kow which is >= -6.72
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value
of log Kow which is <= 9.57
Applicant's summary and conclusion
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.