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EC number: 941-761-7 | CAS number: 1297537-37-1
- 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
Genetic toxicity: in vivo
Administrative data
- Endpoint:
- in vivo mammalian somatic cell study: cytogenicity / erythrocyte micronucleus
- Remarks:
- Type of genotoxicity: chromosome aberration
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- Micronucleus in vivo on rodent predictions were generated employing three predictors: Leadscope Model Applier, ACD/Percepta and Toxtree decision rule system.
- GLP compliance:
- no
- Type of assay:
- micronucleus assay
Test material
- Reference substance name:
- 2-chloro-4-(1H-pyrazol-3-yl)benzonitrile
- EC Number:
- 941-761-7
- Cas Number:
- 1297537-37-1
- Molecular formula:
- C10H6N3Cl
- IUPAC Name:
- 2-chloro-4-(1H-pyrazol-3-yl)benzonitrile
Constituent 1
Test animals
- Species:
- other: rodent
Results and discussion
Any other information on results incl. tables
Leadscope | ACD/Percepta | Toxtree | Consensus prediction |
NEGATIVE (borderline reliable) |
Undefined (borderline reliable) | NEGATIVE | NEGATIVE (Borderline reliable) |
ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results. The information on the structurally similar compounds in the training set was used to further assess the reliability of the prediction. Five compounds were identified as analogues of 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile. These training compounds exhibit moderate similarity with respect to 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile (similarity index ranging from 0.57 to 0.73), meaning that 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile compound is moderately represented in the training set of the model, and experimental not consistent Ames test results. These considerations explained the borderline undefined prediction.
Leadscope Model Applier
Leadscope FDA Model Applier prediction for micronucleusin vivoon rodentresulted to be NEGATIVE, since the positive prediction probability was equal to 0.17. Since two features were found, it was concluded that 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is represented by the model.Additionally, the identified features are mainly represented in negative training compounds.The robustness of the prediction was further evaluated by examining compounds similar to the 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile from the training set.While this information does not take part to the prediction, it provides the complementary means to see how similar compounds are predicted and what the experimental values of similar compounds are. Six structures were identified in the training set as analogues to 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile (similarity > 30%), but none of them with similarity greater than 0.5.Based on that, Leadscopeprediction was assessed as borderline reliable.
Toxtree predicts the positive or negative micronucleus activity according to decision rules based on the identification of Structural Alerts (SA)[1]. As one or more SAs embedded in a molecular structure are recognised, the system flags the potential micronucleus activity of the chemical. Toxtree did not identify any structural alert in the target 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile compound 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile leading to a negative prediction. A detailed assessment of the reliability of the prediction is not provided.
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): negative
In the consensus assessment only reliable predictions are to be taken into account. In the case of 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile, ACD/Percepta prediction resulted to be undefined, thus based on Leadscope and Toxtree predictions it was concluded that the target 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is predicted NEGATIVE for genotoxicity as micronucleus in vivo on rodent and the prediction was assessed as borderline.
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