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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
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 rat (male, female) was estimated by using two predictors: Leadscope Model Applier and ACD/Percepta.
- GLP compliance:
- no
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
Test animals
- Species:
- rat
- Sex:
- male/female
Results and discussion
Any other information on results incl. tables
Name |
Model |
ACD/Percepta |
Leadscope |
Consensus prediction |
di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate |
Rat male |
OUT OF THE DOMAIN) |
NEGATIVE (Borderline reliable) |
NEGATIVE (Borderline reliable) |
Rat female |
OUT OF THE DOMAIN |
NEGATIVE (Borderline reliable) |
NEGATIVE (Borderline reliable) |
Leadscope FDA Model Applier prediction for carcinogenicity on rat (both males and females) resulted to be NEGATIVE, since the positive prediction probability was equal to 0.07 (male) and 0.18 (female). Since at least 11 features were found, it was concluded that di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate is represented by the models. 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 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. Two structures from the training set of Car Rat Male model and one structure from the training set of Car Rat Female model were identified as analogues to di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate (similarity > 30%), although characterized by little similarity (similarity < 0.5) and positive experimental data . Based on that, Leadscope predictions were assessed as borderline reliable.
Applicant's summary and conclusion
- Conclusions:
- Since ACD/Percepta predictions resulted to be out of the model domains, based on Leadscope predictions of carcinogenicity on rat male and female the target di-tert-butyl (2S,3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1,2-dicarboxylate was predicted as NEGATIVE for rat carcinogenicity, and the predictions were assessed as borderline reliable.
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