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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
Carcinogenicity
Administrative data
- Endpoint:
- carcinogenicity
- 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:
- Carcinogenicity on mouse and rat (male, female) was estimated by using two predictors: Leadscope Model Applier and ACD/Percepta.
- GLP compliance:
- no
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: rat and mouse
- Sex:
- male/female
Results and discussion
Any other information on results incl. tables
Name |
Model |
ACD/Percepta |
Leadscope |
Consensus prediction |
2-chloro-4-(1H-pyrazol-5-yl)benzonitrile |
Rat male |
NOT IN THE DOMAIN |
NEGATIVE (borderline reliable) |
NEGATIVE (borderline reliable) |
Rat female |
NOT IN THE DOMAIN |
POSITIVE (borderline reliable) |
POSITIVE (borderline reliable) |
Name |
Model |
ACD/Percepta |
Leadscope |
Consensus prediction |
2-chloro-4-(1H-pyrazol-5-yl)benzonitrile |
Mouse male |
NOT IN THE DOMAIN |
NEGATIVE (borderline reliable) |
NEGATIVE (borderline reliable) |
Mouse female |
NOT IN THE DOMAIN |
NEGATIVE (borderline reliable) |
NEGATIVE (borderline reliable) |
ACD/Percepta did not provide any prediction since the 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile compound resulted out of the applicability domain of the two models.
Leadscope Model Applier
Leadscope prediction for carcinogenicity on rat:
Name |
Model |
Prediction call |
Positive Prediction probability |
Prediction reliability parameters |
||
Model Features Count |
30% Sim. Training Neighbors Count |
Reliability assessment |
||||
2-chloro-4-(1H-pyrazol-5-yl)benzonitrile |
Carc Rat Male |
NEGATIVE |
0.40 |
5 |
5 |
BORDERLINE RELIABLE |
Car Rat Female |
POSITIVE |
0.70 |
7 |
5 |
BORDERLINE RELIABLE |
Leadscope FDA Model Applier prediction forcarcinogenicity on rat male and femaleresulted to be NEGATIVE and POSITIVE, respectively since the positive prediction probability was equal to 0.40 (male) and 0.70 (female). Since at least 5 features were found, it was concluded that 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is well represented by the models.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 were predicted and what the experimental values of similar compounds are. Five structures from the training set ofCar Rat Malemodel and 7 structures from the training set ofCar Rat Femalemodel were identified as analogues to 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile (similarity > 30%), but none of them withsimilarity greater than 0.5. Based on that, Leadscope predictions wereassessed as borderline reliable.
Leadscope prediction for carcinogenicity on mouse:
Name |
Model |
Prediction call |
Positive Prediction probability |
Prediction reliability parameters |
||
Model Features Count |
30% Sim. Training Neighbors Count |
Reliability assessment |
||||
2-chloro-4-(1H-pyrazol-5-yl)benzonitrile |
Carc Mouse Male |
NEGATIVE |
0.33 |
5 |
4 |
BORDERLINE RELIABLE |
Carc Mouse Female |
NEGATIVE |
0.44 |
5 |
4 |
BORDERLINE RELIABLE |
Leadscope FDA Model Applier prediction forcarcinogenicity on mouse (both males and females)resulted to be NEGATIVE, since the positive prediction probability was equal to 0.33 (male) and 0.44 (female). Since at least 5 features were found, it was concluded that 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is well represented by the models.Additionally, the majority of/all 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 were predicted and what the experimental values of similar compounds are. Four structures from the training set ofCar Mouse Malemodel and 5 structures from the training set ofCar Mouse Femalemodel were identified 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, Leadscopepredictions were assessed as borderline reliable.
Applicant's summary and conclusion
- Conclusions:
- Since ACD/Percepta did not provide any prediction, based on Leadscope predictions of carcinogenicity on rat and mouse male and female and according to a precautionary approach, it was concluded that the target 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is predicted as SUSPECT POSITIVE on rat and NEGATIVE for mouse, although the prediction was assessed as borderline reliable.
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