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EC number: 942-146-6 | CAS number: 166410-06-6
- 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:
- di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate
- EC Number:
- 942-146-6
- Cas Number:
- 166410-06-6
- Molecular formula:
- C17H28N2O5
- IUPAC Name:
- di-tert-butyl (2S,3E)-3-[(dimethylamino)methylene]-4-oxopyrrolidine-1,2-dicarboxylate
Constituent 1
Results and discussion
Any other information on results incl. tables
ACD/Percepta |
Leadscope |
Vega |
Toxtree |
Consensus prediction |
Out of domain | NEGATIVE (Borderline reliable) |
POSITIVE (Not reliable |
POSITIVE (not reliable) |
NEGATIVE (borderline reliable) |
Leadscope FDA Model Applier prediction for microbial in vitro Salmonella resulted to be NEGATIVE, since the positive prediction probability was equal to 0.09. Since 13 features were found, it was concluded that di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate is represented by the model. Additionally, the identified features are represented only in negative training compounds. The robustness of the prediction was further evaluated by examining compounds similar to the di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate 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. Only one training compound was identified in the training set as analogue to di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate (similarity > 30%), which however, is characterized by little similarity (similarity = 0.32). Thus, Leadscope prediction was assessed as borderline reliable.
Vega predicted di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate as positive, but the prediction was assessed as not reliable since the applicability domain index was equal to 0.51. In fact only moderately similar compounds with known experimental value in the training set have been found, some similar molecules found in the training set have experimental values that disagree with the predicted value and the accuracy of prediction for similar molecules found in the training set is not optimal. Thus, the prediction was considered not reliable.
Toxtree predicted the di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2 -dicarboxylate as positive since it identified the alfa, beta unsaturated carbonyls structural alert for genotoxicity (Benigni/Bossa structural alert no. 10). The prediction was assessed as not reliable since the ADI (global Applicability Domain Index) was equal to 0.62. 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 optimal and some similar molecules found in the training set have experimental values that disagree with the predicted value.
Toxtree predicted the 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) as -mutagen since it identified the alkyl carbamate and thiocarbamate structural alert for genotoxicity (Benigni/Bossa structural alert no. 16). The prediction was assessed as not reliablesince theADI (global Applicability Domain Index) was equal to 0.0. In fact, only moderately similar compounds with known experimental value in the training set have been found and similar molecules found in the training set have experimental values that disagree with the predicted value.
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative Borderline reliable
In the consensus assessment only reliable predictions are to be taken into account. In the case of di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate, ACD/Percepta did not provide any prediction, Vega and Toxtree predictions resulted to be not reliable. Thus, based on Leadscope prediction, it was concluded that the target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate is predicted with a borderline level of confidence as NEGATIVE for microbial in vitro Salmonella.
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