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EC number: 221-975-0 | CAS number: 3302-10-1
- 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
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- 1998
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Remarks:
- Secondary source, compilation of data on toxicokinetics and metabolism of saturated aliphatic alicyclic branched-chain alcohols, aldehydes and acids
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- review article or handbook
- Title:
- Unnamed
- Year:
- 1 998
- Report date:
- 1998
Materials and methods
- Principles of method if other than guideline:
- no guideline required
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 3,5,5-trimethylhexanoic acid
- EC Number:
- 221-975-0
- EC Name:
- 3,5,5-trimethylhexanoic acid
- Cas Number:
- 3302-10-1
- Molecular formula:
- C9H18O2
- IUPAC Name:
- 3,5,5-trimethylhexanoic acid
- Details on test material:
- No substance-specific data are available, but on other saturated aliphatic branched-chain alcohols, aldehydes and acids.
Constituent 1
Test animals
- Species:
- other: summary of in vivo studies and in vitro studies with liver extracts
- Strain:
- not specified
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Control animals:
- other: not required
Results and discussion
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- Aliphatic, alicyclic branched-chain alcohols, aldehydes and acids are in general rapidly absorbed after oral uptake.
- Details on excretion:
- Metabolites of aliphatic, alicyclic branched-chain alcohols, aldehydes and acids are expected to be excreted as conjugates (glucuronides, sulfates) into the urine.
Metabolite characterisation studies
- Metabolites identified:
- no
- Details on metabolites:
- As 3,5,5-trimethylhexanol is expected to be poor substrate for alcohol dehydrogenase, the formation of 3,5,5-trimethylhexanal and subsequently of 3,5,5-trimethylhexanoic acid seems to be a minor pathway of metabolism of the alcohol.
3,5,5-trimethylhexanoic acid with an uneven position of methylsubstitution does not undergo ß-oxidation. Alternative pathways (w- or w1-oxidation) therefore gain in importance for the three substances, resulting in the formation of diols, hydroxy acids, keto acids and dicarbonic acids. These metabolites may be conjugated to glucuronides or sulfates, which can be excreted into the urine or bile or cleaved in the gut with the possibility of reabsorption (entero-hepatic circulation).
Any other information on results incl. tables
ß-oxidation and further usage in the citrate cycle proceeds easily only for linear alcohols and branched alcohols bearing a methyl group at even positions. Methyl groups at uneven positions (as in the case of 3,5,5 -trimethylhexanoic acid), or a 2 -ethyl group, inhibit ß-oxidation, which favors alternative metabolic pathways.
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): other: conclusion on formation of 3,5,5-trimethylhexanoic acid from 3,5,5-trimethylhexanol
The formation of 3,5,5-trimethylhexanoic acid from the corresponding alcohol is expected to be a minor metabolism pathway. For this reason, toxicological data from the latter substances cannot be used in risk assessment of the 3,5,5-trimethylhexanoic acid. - Executive summary:
3,5,5-trimethylhexanoic acid is expected to be rapidly absorbed after oral uptake. To all appearances it does not undergo ß-oxidation due to an un-even methyl substitution. The metabolism is suspected to occur via w- or w1-chain hydroxylation and subsequent formation of various ketoacids or dicarbonic acids, which are excreted into bile or urine or cleaved in the gut and undergo entero-hepatoc circulation.
No noteworthy formation of 3,5,5-trimethylhexanoic acid is expected from the corresponding alcohol. Therefore, data from this substance are not relevant for the risk assessment of 3,5,5 -trimethylhexanoic acid (Semino, 1998).
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