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EC number: 202-299-5 | CAS number: 94-05-3
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The source experimental data for the model originates from one lab and one experimental series, highly supporting consistency. The consistency has been additionally confirmed by successful previous and preset QSAR treatment. The significant statistical quality (RMS, correlation coefficients etc.) of the model supports reliable predictions within the margins of the experimental error. The similarity of the analogues together with the correct estimates supports potential prediction consistency.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 201 (Alga, Growth Inhibition Test)
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.3 (Algal Inhibition test)
- Principles of method if other than guideline:
- Type of model: QSAR model 4.0.3 for Toxicity to algae of benzene derivatives version 2010-01-09
- GLP compliance:
- no
Test material
- Reference substance name:
- Ethyl 2-cyano-3-ethoxyacrylate
- EC Number:
- 202-299-5
- EC Name:
- Ethyl 2-cyano-3-ethoxyacrylate
- Cas Number:
- 94-05-3
- Molecular formula:
- C8H11NO3
- IUPAC Name:
- ethyl 2-cyano-3-ethoxyacrylate
- Details on test material:
- - Name of test material (as cited in study report): ethyl-2-cyano-3-ethoxyprop-2-enoate
Constituent 1
Test organisms
- Test organisms (species):
- Chlorella vulgaris
Study design
- Test type:
- other: QSAR
Results and discussion
Effect concentrations
- Dose descriptor:
- EC50
- Effect conc.:
- 6 900 mg/L
- Details on results:
- log(1/EC50) = - 1.61
- Reported statistics and error estimates:
- The toxicity data are from one lab and one experiment series. The consistency additionally confirmed by previous QSAR treatment
Statistics:
max value: 3.1
min value: -4.06
standard deviation: 1.465
skewness: -0.422
Any other information on results incl. tables
Domains
- descriptor domain : All descriptor values for ethyl 2-cyano-3-ethoxyacrylate fall in the applicability domain (training set value ±30%).
- structural fragment domain : Ethyl 2-cyano-3-ethoxyacrylate is structurally relatively similar to the model compounds, the model contains compounds featuring short alkyl chains; unsaturated CN (including cyano groups) and CC bonds, ether and ester functionalities. The training set contains compounds of similar size to the studied molecule.
- mechanism domain : Ethyl 2-cyano-3-ethoxyacrylate is considered to be in the same mechanistic domain as the molecules in the training set as it is structurally similar to the model compounds.
- metabolic domain, if relevant : Ethyl 2-cyano-3-ethoxyacrylate is considered to be in the same metabolic domain as the molecules in the training set of the model due to the structural similarity.
Structural analogues:
CAS | smiles | source | log (EC50) exp / pred | |
80 -62 -6 | C(C(C)=C)(OC)=O | training | -2.24 | -2.32 |
96 -05 -9 | C(C(C)=C)(OCC=C) =O | training | -1.42 | -1.61 |
24964-64-5 | O=Cc1cc(C#N)ccc1 | training | -0.57 | -0.26 |
The experimental algal inhibition values for compounds of similar functionalities (unsaturated esters, cyano compounds) are mostly positioned in the low toxicity regions of the scales, depending on the molecular size and other functionalities (aromatic compounds showing slightly higher toxicities). The structural analogues are quite similar to the studied compound, covering most chemical features. The model also contains several other cyano-, ester- etc compounds but with additional functionalities (the model training set is biased towards aromatic compounds).
The descriptor values of the analogues are close to those of the studied compound. The analogues are considered to be within the same mechanistic domain. All the analogues are rather well estimated within the model.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The EC50 value of the substance, using a QSAR model 4.0.3 for Toxicity to algae of benzene derivatives, was predicted to be 6900 mg/l.
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