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EC number: 609-547-5 | CAS number: 38385-95-4
- 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
Genetic toxicity: in vivo
Administrative data
- Endpoint:
- in vivo mammalian somatic cell study: cytogenicity / erythrocyte micronucleus
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- 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 2.27.19
2. MODEL
In vivo Micronucleus formation v.08.08
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1CC(C2Nc3ccccc3N=2)CCN1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"
5. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"
6. ADEQUACY OF THE RESULT
The QPRF is available in "Attached justification"
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSAR R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OASIST TIMES 2.27.19
- Model(s) used:
In vivo Micronucleus formation v.08.08
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Type of assay:
- mammalian germ cell cytogenetic assay
Test material
- Reference substance name:
- 2-(piperidin-4-yl)-1H-1,3-benzodiazole
- EC Number:
- 609-547-5
- Cas Number:
- 38385-95-4
- Molecular formula:
- C12H15N3
- IUPAC Name:
- 2-(piperidin-4-yl)-1H-1,3-benzodiazole
Constituent 1
Results and discussion
Test results
- Key result
- Remarks on result:
- other: Non-mutagenic (based on QSAR/QSPR prediction)
- Additional information on results:
- The substance is predicted to be negative for in-vivo micronucleus.
Any other information on results incl. tables
In vivo Micronucleus. Application of TIMES in vivo Micronucleus model:
TIMES prediction for in vivo Micronucleus model was negative, belonging to model domain in 50%.
Experimental data and mechanistic interpretation od the results:
The target chemical contains benzimidazole fragment bound to piperidine ring in its molecular structure. No experimental data for in vivo metabolism of the target chemical has been observed. No data on the in vivo genotoxicity as indicated by the in vivo rodent bone marrow micronucleus test is provided for the target chemical. Due to the lack of relevant data for target chemical, examples of some selected organic chemicals with benzimidazole structural fragment and existing metabolism and in vivo genotoxicity data are selected. Additionally, due to the commonly more extended in vivo xenobiotic metabolism, other example chemicals containing piperidine ring only have been discussed with respect to metabolic transformations affecting the piperidine structural motif.
The target chemical is assumed to undergo in vivo metabolic transformations, affecting both the benzimidazole ring (aromatic ring hydroxylation) and piperidine rings (aliphatic oxidation).
- Formation of protein-reactive quinone imine, following the aromatic hydroxylation is possible, due to the presence of non-substituted nitrogen atoms (-NH) in benzimidazole ring. However, the highly-reactive quinone imine, if formed in vivo, can be rapidly detoxified before reaching the bone marrow tissue, due to its high protein/glutathione reactivity;
- Oxidation of piperidine ring without its cleavage produces in vivo non-genotoxic metabolites, which are then eliminated by phase II transformations.
Therefore the target chemical is regarded as non-genotoxic in vivo, with expected negative BM-MNT results.
For further details, please refer to the attached report.
Applicant's summary and conclusion
- Conclusions:
- The substance is predicted to be negative for in-vivo micronucleus test.
- Executive summary:
Prediction in-vivo micronucleus of the test item was performed using: TIMES models (Model version: In vivo Micronucleus formation v.08.08, Platform version: OASIS TIMES 2.27.19), available experimental data for the targets and structural analogues and mechanistic interpretation of experimental data and modeling results. The substance is assumed to be non-genotoxic in vivo, i.e., negative in the in vivo micronucleus test (OECD 474). The formation of protein-reactive Quinoneimine is possible due to the presence of non-substituted nitrogen atoms (-NH) in benzimidazole ring. However, the highly-reactive Quinoneimine, if formed in vivo, can be rapidly detoxified before reaching the bone marrow tissue, due to its high protein/glutathione reactivity.
Hence, in vivo metabolism patterns of the target chemical do not suggest the formation of any active genotoxic metabolites, capable of reaching the rodent bone marrow tissue.
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