Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 originate from different labs and different experiment series, as they are represented in the US EPA database, adding to uncertainty, however, careful data analysis, previous (and present) successful modeling add to the consistence of the data. The significant dataset size (~300) 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 guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
- Principles of method if other than guideline:
- Nonlinear ANN QSAR Model 3.3.8 for Acute toxicity for Daphnia magna-LC50(48h) - Version 2010-10-10
Backpropagation Neural Network (Multilayer Perceptron) regression - 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
Constituent 1
Test organisms
- Test organisms (species):
- Daphnia magna
Study design
- Total exposure duration:
- 48 h
Results and discussion
Effect concentrations
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 98.4 mg/L
- Basis for effect:
- mobility
- Details on results:
- log(LC50) = -3.24
Any other information on results incl. tables
Domains:
i. descriptor domain All descriptor values for ethyl 2-cyano-3-ethoxyacrylate fall in the applicability domain (training set value ±30%).
ii. 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.
iii. 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.
iv. 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 | |
105 -37 -3 |
C(OCC)(CC)=O |
training | -2.78 | -3.16 |
5160 -58 -1 |
c1(ccc(cc1)Cl)C(C(O C(c1cccc(c1)Oc1cccc c1)C#N)=O)C(C)C |
training | -8.13 | -8.34 |
107 -13 -1 |
C(C#N)=C |
training | -3.78 | -3.64 |
The experimental acute toxicity values for compounds of similar functionalities (unsaturated esters, cyano compounds) are somewhat scattered in the toxicity scales depending on the molecular size and other functionalities. The structural analogues are relatively similar to the studied compound, covering all the chemical features. The model also contains several other cyano-, ester- etc compounds but with additional functionalities. 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 very well estimated within the model. The mechanistic picture of the model is complicated due to the nature of the endpoint and the nonlinear modeling technique - ANN (artificial neural network). Nevertheless, the nature of the descriptors present in the model indicates that molecular size and shape have the largest impact on the endpoint. Some of the advanced topological descriptors also take into account the presence of heteroatoms, as is needed for the potential hydrogen bonding capability consideration. While a number of different modes of actions are known, it is generally known that LC50 for Daphnia Magna of organic compounds is strongly related to hydrogen bonding, as well as membrane transport (reflected by the shape and size descriptors) but also the polarizability. Most of the descriptors are related to the structural complexity of the molecules as well as their geometrical and surface properties. Regarding the most significant descriptor Kier&Hall index (order 3) it can be noted that it has negative correlation with the property. It suggests that with the increase of the descriptor, the property would decrease. The same holds for the Molecular surface, Gravitational index and polarizability descriptors.
Applicant's summary and conclusion
- Conclusions:
- The LC50 value of the substance, using a Nonlinear ANN QSAR Model 3.3.8 for Acute toxicity for Daphnia magna-LC50(48h), was predicted to be 98.4 mg/l.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.