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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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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:
- Gene mutation as microbial in vitro Salmonella was estimated by using four predictors: Leadscope, ACD/Percepta, Vega and Toxtree decision rule system.
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
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
Results and discussion
Any other information on results incl. tables
Leadscope | ACD/Percepta | Vega | Toxtree | Consensus prediction |
NEGATIVE (high reliable) |
NEGATIVE Moderate reliable |
NEGATIVE (high reliable) |
NEGATIVE Not reliable |
NEGATIVE High reliable |
Leadscope FDA Model Applier prediction formicrobialin vitroSalmonellaresulted to be NEGATIVE, since the positive prediction probability was equal to 0.07. Since 7 features were found, it was concluded that 4-bromo-2-chlorobenzonitrile is well represented by the model.Additionally, 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 4-bromo-2-chlorobenzonitrile from the training set.While this information don’t take part to the prediction, it provides complementary means to see how similar compounds are predicted and what the experimental values of similar compounds are. Twenty-nine structures were identified in the training set as analogues to 4-bromo-2-chlorobenzonitrile (similarity > 30%) two of them characterized by similarity indices greater than 0.5 and consistent experimental negative Ames test results.Thus, Leadscopeprediction was assessed as high reliable.
ACD/Percepta genotoxicity prediction
ACD/Percepta prediction resulted to be negative, and the prediction was assessed as moderate reliable being the reliability index equal to 0.71. 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 4-bromo-2-chlorobenzonitrile. These training compounds exhibit moderate to high similarity with respect to 4-bromo-2-chlorobenzonitrile (similarity index ranging from 0.76 to 0.94), meaning that the target compound is well represented in the training set of the model, and experimental consistent negative Ames test results. These considerations explained the moderate reliability of the prediction.
ACD/Percepta prediction call | ACD/Percepta positive probability | ACD/Percepta RI | Reliability assessment |
NEGATIVE | 0.08 | 0.71 | Moderate |
Vega predicted 4-bromo-2-chlorobenzonitrile as negative, and the prediction was assessed as high reliable since the applicability domain index was equal to 0.94. In factstrongly similar compounds with known experimental value in the training set have been found, the molecules found in the training set have experimental values that agree with the predicted value, the accuracy of prediction for similar molecules found in the training set is good, all atom centered fragment of the compound have been found in the compounds of the training set and descriptors for the target have values inside the descriptor range of the compounds of the training set. Thus, the prediction was considered high reliable.
Vega Prediction call | Vega prediction reliability | Reliability assessment |
NEGATIVE | AD Index = 0.94 | HIGH RELIABLE |
Toxtree predicts the positive or negative mutagenicity according to decision rules based on the identification of Structural Alerts (SA) for mutagenicity. As one or more SAs embedded in a molecular structure are recognised, the system flags the potential mutagenicity of the chemical.The reliability of Toxtree mutagenicity prediction was evaluated by theApplicability Domain Index (ADI)implemented in VEGA platform.
Toxtree predicted the 4-bromo-2-chlorobenzonitrile as NOT-mutagen since it didn’t identify any structural alert for genotoxicity. The prediction was assessed as not reliablesince theADI (global Applicability Domain Index) was equal to 0.53. In fact, only moderately similar compounds with known experimental value in the training set have been found the accuracy of prediction for similar molecules found in the training set is not adequate, and some atom centered fragments of the compound have not been found in the compounds of the training set.
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative High reliability
Gene mutation of the 4-bromo-2-chlorobenzonitrile 4-bromo-2-chlorobenzonitrile was estimated by using four predictors: ACD/Percepta, Leadscope, Vega and Toxtree decision rule system. The four 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. In the case of 4-bromo-2-chlorobenzonitrile, Toxtree prediction resulted to be not reliable. Thus, based on ACD/Percepta, Leadscope and Vega it was concluded that the target 4-bromo-2-chlorobenzonitrile is predicted with a high level of confidence as NEGATIVE for microbial in vitro Salmonella. - Executive summary:
Gene mutation of the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester was estimated by using four predictors: Leadscope, ACD/Percepta, Vega and Toxtree decision rule system. The four 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. Thus, in the case of 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester, based on ACD/Percepta prediction, it was concluded that the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is NEGATIVE for microbial in vitro Salmonella, and the prediction is of borderline reliability.
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