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EC number: 807-593-2 | CAS number: 166410-05-5
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- The acute toxicity on Daphnia was estimated by using ACD/Percepta, ECOSAR and Vega predictor.
- GLP compliance:
- no
Test material
- Reference substance name:
- 1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
- EC Number:
- 807-593-2
- Cas Number:
- 166410-05-5
- Molecular formula:
- C14H23NO5
- IUPAC Name:
- 1,2-di-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
Constituent 1
Test organisms
- Test organisms (species):
- Daphnia magna
Results and discussion
Effect concentrations
- Dose descriptor:
- LC50
- Effect conc.:
- 25.85 mg/L
- Remarks on result:
- other: Consensus (moderate reliable)
Any other information on results incl. tables
ACD/PerceptaLC50 (mg/L) | ECOSARLC50 (mg/L) | Consensus predictionLC50 (mg/L) |
47 (borderline reliable) | 11.75 (Moderate Reliable) | 25.85 (Moderate Reliable) |
ACD/Percepta provided a prediction of LC50equal to 47 mg/L. The prediction was assessed as borderline reliable being the reliability index equal to 0.35.ACD/Percepta displays the 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. Three training compounds were identified as analogues (similarity greater than 0.5) of 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S).
ECOSAR
Acute toxicity on Daphnia (LC5048h) was predictedusingLogKow-based QSARsthat are specific for the chemical class(es) identified for the 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) compound.Predictions provided by ECOSAR are not supported by a specific parameter for reliability assessment, however the MW range of the training set compounds and a LogKow cut-off equal to 5.0 are used to define the limits of the applicability domain of the model. ECOSAR assigned the target chemical 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) to the class of Carbamate esters. Based on the Carbamate esters QSAR equation, ECOSAR predicted for the target compound an acuteLC50to Daphnia equal to 11.75mg/L.Based onMW range and logKow cut-off, it was assumed that target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S)fallsinside the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- In the consensus assessment only reliable predictions are to be taken into account. The consensus prediction was computed as the weighted mean among the two predictors, i.e. ACD/Percepta and ECOSAR. ACD/Percepta prediction was weighted less (0.4) than ECOSAR (0.6) because its lower reliability. For the target 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S) the consensus assessment led to a moderate reliable acute 48-h LC50 in Daphnia equal to 25.85 mg/L.
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