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EC number: 219-542-6 | CAS number: 2458-08-4
- 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: prediction by QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Skin sensitization has been estimated according to the results of to validated profilers for this endpoint: “Protein binding by OASIS” and “Skin sensitization alerts implemented by Toxtree”.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 011
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- “Protein binding by OASIS” and “Skin sensitization alerts implemented by Toxtree” are two profilers relevant for skin sensitization.
“Protein binding by OASIS” includes categories or chemical mechanism of protein binding particularly relevant for skin sensitization. Toxtree decision rule system identifies alerts for skin sensitization using a SMARTS pattern based approach. “Skin sensitization alerts” is based on the identification of structural alerts for skin sensitization as described in Enoch et al (Enoch SJ et al., SAR & QSAR Environ Res. 2008;19(5-6), 555-78). - GLP compliance:
- not specified
- Type of study:
- not specified
Test material
- Reference substance name:
- 3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
- EC Number:
- 219-542-6
- EC Name:
- 3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
- Cas Number:
- 2458-08-4
- Molecular formula:
- C24H38O5
- IUPAC Name:
- 3,7-dihydroxy-12-oxocholan-24-oic acid
- Reference substance name:
- Ursodeoxycholic acid
- EC Number:
- 204-879-3
- EC Name:
- Ursodeoxycholic acid
- Cas Number:
- 128-13-2
- IUPAC Name:
- 3,7-dihydroxycholan-24-oic acid
- Reference substance name:
- Chenodeoxycholic acid
- EC Number:
- 207-481-8
- EC Name:
- Chenodeoxycholic acid
- Cas Number:
- 474-25-9
- IUPAC Name:
- 3,7-dihydroxycholan-24-oic acid
- Reference substance name:
- Cholic acid
- EC Number:
- 201-337-8
- EC Name:
- Cholic acid
- Cas Number:
- 81-25-4
- IUPAC Name:
- 3,7,12-trihydroxycholan-24-oic acid
- Reference substance name:
- 3-α-hydroxy-7-oxo-5-β-cholan-24-oic acid
- EC Number:
- 225-083-2
- EC Name:
- 3-α-hydroxy-7-oxo-5-β-cholan-24-oic acid
- Cas Number:
- 4651-67-6
- IUPAC Name:
- 3-hydroxy-7-oxocholan-24-oic acid
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Results and discussion
Any other information on results incl. tables
No structural alerts were identified for 12 -ketochenodeoxycholic acid.
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: expert judgment
- Conclusions:
- According to “Protein binding by OASIS”, all the target chemicals were classified as “no binding”, since they did not answer any of the categorization criteria. No structural alerts were identified for the five biliary acids according to “Skin sensitization alerts”. In fact no alerts were identified for acyl transfer agent, nor for a potential Michael acceptor, nor for Schiff base formation, nor for potential second-order nucleophilic aliphatic substitution reaction, nor for nucleophilic aromatic substitution reaction.
Thus, it was concluded that the five biliary acids are NOT SKIN SENSITIZER. - Executive summary:
“Protein binding by OASIS” and “Skin sensitization alerts implemented by Toxtree” are two profilers relevant for skin sensitization.
“Protein binding by OASIS” includes categories or chemical mechanism of protein binding particularly relevant for skin sensitization. Toxtree decision rule system identifies alerts for skin sensitization using a SMARTS pattern based approach. “Skin sensitization alerts” is based on the identification of structural alerts for skin sensitization as described in Enoch et al (Enoch SJ et al., SAR & QSAR Environ Res. 2008;19(5-6), 555-78).
According to “Protein binding by OASIS”, all the target chemicals were classified as “no binding”, since they did not answer any of the categorization criteria. No structural alerts were identified for the five biliary acids according to “Skin sensitization alerts”. In fact no alerts were identified for acyl transfer agent, nor for a potential Michael acceptor, nor for Schiff base formation, nor for potential second-order nucleophilic aliphatic substitution reaction, nor for nucleophilic aromatic substitution reaction.
Thus, it was concluded that the five biliary acids are NOT SKIN SENSITIZER.
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