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EC number: 203-536-5 | CAS number: 107-95-9
- 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
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Expert judgment is combined with the prediction of metabolism provided by OECD QSAR application Toolbox
Data source
Reference
- Reference Type:
- other: expert statement
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
- Objective of study:
- toxicokinetics
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Experimental data on toxicokinetic behaviour of beta-alanine are not available. However, according to the Regulation (EC) No 1907/2006, Annex VIII, Column 1, assessment of the toxicokinetic behaviour of the substance can be derived from the relevant available information. The subject of this evaluation is therefore to derive toxicokinetic behaviour of beta-alanine. The OECD QSAR Application Toolbox was used to make a qualitative prediction of metabolites formed in liver, skin and gastrointestinal tract. The Danish QSAR Database was used to predict dermal and oral bioavailability of beta-alanine. Information about the metabolic pathways of beta-alanine is available at http://www.genego.com. The fate of beta-alanine metabolites was predicted on the basis of their chemical structure based on expert judgement.
- GLP compliance:
- no
- Remarks:
- No guideline exists for this type of appraisal
Test material
- Reference substance name:
- β-alanine
- EC Number:
- 203-536-5
- EC Name:
- β-alanine
- Cas Number:
- 107-95-9
- Molecular formula:
- C3H7NO2
- IUPAC Name:
- β-alanine
- Details on test material:
- not applicable
Constituent 1
- Radiolabelling:
- no
Test animals
- Species:
- other: not applicable
Administration / exposure
- Route of administration:
- other: oral route of administration is considered
Results and discussion
Main ADME resultsopen allclose all
- Type:
- absorption
- Results:
- Beta-alanine is expected to be highly bioavailable via the oral route but will be poorly absorbed via the dermal route
- Type:
- distribution
- Results:
- Once produced in the liver, beta-alanine is taken up by several tissues, including skeletal muscle.
- Type:
- metabolism
- Results:
- malonic semialdehyde, malonic acid and propanoic acid were predicted in skin and liver
- Type:
- excretion
- Results:
- Beta-alanine and its metabolites are subject to renal elimination.
Toxicokinetic / pharmacokinetic studies
- Details on absorption:
- The Danish QSAR database predicts a low dermal absorption of 0.001 mg/cm²/event and oral absorption of 0% following a dose of 1 mg. The latter prediction is thought to be incorrect since active amino acid transport systems are expressed in the intestinal tract that are likely to facilitate the absorption of beta-alanine following oral ingestion. The oral absorption of beta-alanine is likely to be similar to that of alanine, i.e., near quantitative. Application of Lipinski's "Rule of Five" suggests that beta-alanine is indeed orally bioavailable.
- Details on distribution in tissues:
- Once produced in the liver, beta-alanine is taken up by several tissues, including skeletal muscle. This fate is likely to be shared by exogenous beta-alanine.
- Details on excretion:
- The substance and its metabolites are soluble in water (beta-alanine: 428500 mg/L, malonic acid: 1000000 mg/L ; 3-hydroxypropanoic acid: 1000000 mg/mL ) and will be excreted rapidly via urine. Significant faecal excretion of beta-alanine or its metabolites is not expected.
Metabolite characterisation studies
- Metabolites identified:
- not measured
- Details on metabolites:
- Beta-alanine is the only naturally occurring non-essential beta amino acid, endogenously produced by the liver. It is not used in the biosynthesis of any major proteins or enzymes. It is formed in organism by different metabolic pathways. One occurs via reductive pyrimidine degradation and begins with the conversion of uracil to 5,6-dihydrouracil by dihydropyrimidine dehydrogenase. Then dihydropyrimidinase catalyzes the reversible hydrolytic ring opening of dihydrouracil to N-carbamoyl-beta-alanine, which in turn is hydrolyzed to beta-alanine by beta-ureidopropionase. Another main pathway of beta-alanine biosynthesis is degradation of beta-alanyl-(L)-histidine. Carnosine N-methyltransferase converts beta-alanyl-(L)-histidine to anserine using S-adenosyl-L-methionine as methyl donor. Then anserine is hydrolyzed to beta-alanine by carnosine dipeptidase 1 (metallopeptidase M20 family) CPGL2. Beta-alanyl-(L)-histidine may also be hydrolyzed by CPGL2 to beta-alanine and (L)-histidine.
Beta-alanine is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (vitamin B5) which itself is a component of coenzyme A. Under normal conditions, beta-alanine is metabolized into acetic acid. In addition it is formed in-vivo by the metabolism of spermine and L-aspartate.
(L)-Aspartic acid undergoes decarboxylation to beta-alanine by glutamate decarboxylase 1 (brain, 67 kDa) and glutamate decarboxylase 2 (pancreatic islets and brain, 65 kDa) or by cysteine sulfinic acid decarboxylase.
1,3-diaminopropane is involved in the beta-alanine metabolic pathway via formation of 3-aminopropanal by amiloride binding protein 1 [amine oxidase (copper-containing)] followed by aldehyde dehydrogenase 9 family, member A1 (ALD9A1)-catalyzed oxidation to beta-alanine. 4-Aminobutyrate aminotransferase (GABT) catalyzes the conversion of 2-oxo-glutaric acid and beta-alanine to L-glutamic acid and malonic semialdehyde that takes part in propionate metabolism.
The OECD QSAR Application Toolbox predicts 3 hepatic metabolites and 3 dermal metabolites, while no gastrointestinal metabolites were predicted (malonic semialdehyde, malonic acid, and propanoic acid, 3-hydroxy-).
Among these metabolites, malonic acid and propanoic acid were predicted in skin and liver. This prediction is in agreement with the fact that gamma-aminobutyrate aminotransferase (GABT) catalyzes the conversion of beta-alanine to malonic semialdehyde that takes part in propionate metabolism.
Applicant's summary and conclusion
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