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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
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- 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:
- ACD/Percepta model for acute oral toxicity on rat provides LD50 predictions for rats by oral administration route, based on the GALAS methodology. Reliability of predictions is estimated in terms of reliability index (RI), which ranges from 0 to 1 and takes into account the similarity of the 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile with the training set compounds and the consistency of experimental values for similar compounds.
- GLP compliance:
- no
- Test type:
- other: in silico predictions
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:
- rat
Administration / exposure
- Route of administration:
- oral: unspecified
Results and discussion
Effect levels
- Dose descriptor:
- LD50
- Effect level:
- 1 000 mg/kg bw
- Remarks on result:
- other: RI 0.32 Borderline reliable
Any other information on results incl. tables
For 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile,ACD/Percepta provided an LD50prediction equal to 1000 mg/kg, and the prediction is assessed as borderline reliable being the reliability index equal to 0.32. 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 of 0.65), meaning that the 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile compound is moderately represented in the training set of the model, and experimental LD50values ranging from 30 mg/kg (4-Nitrobenzonitrile) to 3900 mg/kg (p-Isopropylbenzonitrile). These considerations explained the borderline reliability of the prediction.
Applicant's summary and conclusion
- Conclusions:
- The ACD/Percepta Acute Toxicity predictor was employed, which provided a borderline reliableLD50prediction equal to 1000 mg/kg onrat. Based on the borderline reliable LD50prediction for acute oral toxicity on rat, an acute LD50value equal to 1000 mg/kg was predicted for 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile.
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