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EC number: 679-039-6 | CAS number: 154607-01-9
- 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:
- 4-bromo-2-chlorobenzonitrile
- EC Number:
- 679-039-6
- Cas Number:
- 154607-01-9
- Molecular formula:
- C7H3BrClN
- IUPAC Name:
- 4-bromo-2-chlorobenzonitrile
Constituent 1
Test animals
- Species:
- other: rat and mouse
- Sex:
- male/female
Results and discussion
Any other information on results incl. tables
Model | Leadscope | ACD/Percepta | Consensus prediction |
Rat male | NEGATIVE (moderate reliable) |
UNDEFINED (moderate reliable) |
NEGATIVE(borderline reliable) |
Rat female | POSITIVE (borderline reliable) |
UNDEFINEDBorderline reliable | LIKELY NEGATIVE Borderline reliable |
Name |
Model |
ACD/Percepta |
Leadscope |
Consensus prediction |
4-bromo-2-chlorobenzonitrile |
Mouse male |
UNDEFINED (borderline reliable) |
NEGATIVE (moderate reliable) |
NEGATIVE (moderate reliable) |
Mouse female |
UNDEFINED (borderline reliable) |
NEGATIVE (moderate reliable) |
NEGATIVE (moderate reliable) |
ACD/Percepta models for carcinogenicity in rat/mouse estimate probability (“p-value”) that a compound will result positive in the carcinogenicity tests. The reliability of prediction is assessed in terms of reliability index (RI), which ranges from0 to 1 and takes into account the similarity of the target with the training set compounds and the consistency of experimental values for similar compounds. A “positive” or “negative” call is provided if the compound can be reliably classified on the basis of p and RI values (“Undefined” otherwise).
Predictions of carcinogenicity on rat/mouse male and femaleresulted to be undefined, meaning that it cannot be reliably classified on the basis of the positive probability (0.26 for rat male and 0.23 for rat female) (0.25 for mouse male and 0.23 for mouse female) and the reliability index value (0.51 for rat male and 0.43 for rat female; 0.45 for mouse male and 0.49 for mouse female).
The predictions for carcinogenicity on rat male and female were assessed as moderate and borderline reliable, respectively, being the reliability indices equal to 0.51 (rat male) and 0.43 (rat female).
The predictions on mouse were assessed as borderline reliable being the reliability indices equal to 0.45 (mouse male) and 0.49 (mouse female).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 for rat/mouse male and female, respectively, were identified as analogues of 4-bromo-2-chlorobenzonitrile. These training compounds exhibit moderate to high similarity with respect to 4-bromo-2-chlorobenzonitrile (similarity index ranging from 0.71 to 0.94), meaning that the target compound is well represented in the training set of the model, and experimental not consistent test results.
Based on the outcome of the two ACD/Percepta models and the analysis of structural analogues, the prediction of carcinogenicity on rat/mouse for the target 4-bromo-2-chlorobenzonitrile resulted to be undefined and this prediction was assessed as borderline reliable.
Leadscope Model Applier
Carcinogenicity on rat/mouse was predicted by combining two Leadscope models. Leadscope models estimate the probability that a compound will result positive in the two carcinogenicity tests.
For each model, Leadscope results include the prediction call forcarcinogenicity on rat/mouse (positive, negative or not in domain), a positive prediction probability and two parameters which assess the reliability of the prediction: 1) Model Features Count, i.e., containing structural model features that are present in the prediction model; 2) 30% Similarity Training Neighbours Count, i.e. number of training compounds with at least 30 % similarity.
Leadscope FDA Model Applier prediction for carcinogenicity on rat/mouse male and female resulted to be NEGATIVE and POSITIVE, respectively since the positive prediction probability was equal to 0.32 (rat male) and 0.75 (rat female) and to to 0.42 (mouse male) and 0.49 (mouse female). Since at least 7 features were found, it was concluded that 4-bromo-2-chlorobenzonitrile is well represented by the models. The robustness of the prediction was further evaluated by examining compounds similar to the 4-bromo-2-chlorobenzonitrile 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.
Seven structures from the training set of Car Rat Malemodel andCar Rat Female model were identified as analogues to 4-bromo-2-chlorobenzonitrile (similarity > 30%), although only one of them characterized by similarity greater than 0.5. It has to be noted that in the case ofCar Rat Malethe mostly similar analogue has consistent negative experimental test results, while in the case ofCar Rat Femalethe mostly similar analogue has not consistent experimental test results. Therefore, Leadscope prediction of carcinogenicity on rat male and female were assessed as moderate and borderline reliable, respectively.
Six structures from the training set of Car Mouse Male model and Car Mouse Female model were identified as analogues to 4-bromo-2-chlorobenzonitrile (similarity > 30%), and among them one with similarity greater than 0.5 and consistent negative test results.Based on that, Leadscope predictions were assessed as moderate reliable.
Applicant's summary and conclusion
- Conclusions:
- Carcinogenicity on rat/mouse male and female of the 4-bromo-2-chlorobenzonitrile was estimated by using two predictors: Leadscope Model Applier and ACD/Percepta. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the prediction. In the consensus assessment only reliable predictions are to be taken into account. Since ACD/Percepta did not provide any prediction, based on Leadscope predictions of carcinogenicity on rat/mouse male and female and considering their level of confidence it was concluded that the target 4-bromo-2-chlorobenzonitrile is predicted as NEGATIVE on rat/mouse and the prediction was assessed as moderate reliable.
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