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EC number: 230-663-3 | CAS number: 7251-52-7
- 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
Endpoint summary
Administrative data
Key value for chemical safety assessment
Additional information
ACD/Percepta | Leadscope | Vega | Toxtree | Weight of evidence |
UNDEFINED (na*) | NEGATIVE (Borderline reliable) | NEGATIVE (Borderline reliable) | NEGATIVE (High reliable) | NEGATIVE (High reliable) |
ACD/Percepta prediction resulted to be undefined, meaning that the target 2-phenyl-2-(pyridin-2- yl)acetamide could not be reliably classified on the basis of p and RI values. 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-phenyl-2- (pyridin-2-yl)acetamide. These training compounds exhibit moderate similarity with respect to 2-phenyl-2- (pyridin-2-yl)acetamide (similarity index ranging from 0.77 to 0.86), meaning that the target compound is moderately represented in the training set of the model, but not consistent experimental Ames test results, being two positive and three negative.
Leadscope FDA Model Applier prediction for microbial in vitro Salmonella resulted to be negative, since the positive prediction probability was equal to 0.18. Eleven model features and four analogues were identified leading to the conclusion that the target is in the model domain. Additionally, the majority of the identified features are mainly represented in negative training compounds. The robustness of the prediction was further evaluated by examining compounds similar to the target from the training set. While this information don’t take part to the prediction, it provides complementary means to see how similar compou nds are predicted and what the experimental values of similar compounds are. Four structures were identified in the training set as analogues to 2-phenyl-2-(pyridin-2-yl)acetamide (similarity > 30%), two of them are characterized by similarity indices greater than 0.5. These training compounds exhibit moderate similarity with respect to 2-phenyl-2-(pyridin-2-yl)acetamide but experimental not consistent negative Ames test results. Based on these considerations, Leadscope prediction was assessed as borderline reliable.
Vega predicted 2-phenyl-2-(pyridin-2-yl)acetamide as negative, and the prediction was assessed as borderline reliable based on the applicability domain index equal to 0.74 and the following considerations: i) only moderately similar compounds with known experimental value in the training set have been found; ii) accuracy of prediction for similar molecules found in the training set is not optimal; iii) similar molecules found in the training set have experimental values that disagree with the predicted value.
Toxtree predicted the 2-phenyl-2-(pyridin-2-yl)acetamide as non mutagen and the prediction was assessed as high reliable since the ADI (global Applicability Domain Index) was equal to 0.91. In fact, strongly 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 good, similar molecules found in the training set have experimental values that agree with the predicted value and all atom centered fragment of the compound have been found in the compounds of the training set.
Justification for selection of genetic toxicity endpoint
In silico prediction by using ACD/Percepta, Leadscope, Vega and Toxtree decision rule system
Short description of key information:
Gene mutation as microbial in vitro Salmonella was estimated by using four predictors: ACD/Percepta, Leadscope, Vega and Toxtree decision rule system.
Endpoint Conclusion: No adverse effect observed (negative)
Justification for classification or non-classification
In the weight of evidence assessment only reliable predictions are to be taken into account. In the case of 2-phenyl-2-(pyridin-2-yl)acetamide, ACD/Percepta prediction resulted to be undefined, while the other three predictors were all in agreement providing negative predictions of different level of confidence, i.e. Leadscope and Vega borderline reliable, high reliable Toxtree. Thus, it was concluded that the target 2- phenyl-2-(pyridin-2-yl)acetamide is predicted as NEGATIVE for microbial in vitro Salmonella.
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