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EC number: 695-595-2 | CAS number: 83395-38-4
- 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 reproduction
Administrative data
- Endpoint:
- screening for reproductive / developmental toxicity
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
T.E.S.T (Toxcity Estimation Software Tool) 5.1.1
2. MODEL (incl. version number)
Consensus method
Hierarchical clustering
Single model
Nearest neighbor
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: C#CCOC(=O)N1C=CN=C1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please see attachment "TEST User's Guide_5.1.1"
5. APPLICABILITY DOMAIN
- General applicability domain:
In the Section 4.6 of the User’s Guide, it says that “salts, undefined isomeric mixtures, polymers, or mixtures were removed [from the training set]”. Therefore, those types of substances should not be predicted with T.E.S.T. However, the target chemical is not salt, undefined isomeric mixture, polymer, or mixture.
- Descriptor domain:
The overall pool of descriptors in the software contains 797 2-dimensional descriptors. For the Hierarchical and Single methods, 797 descriptors can be used in the model equation depending on the target chemical. These methods give a prediction only if the target chemical is within the ranges of descriptor values for the chemicals in the cluster (for the descriptors appearing in the cluster model).
Concerning the nearest neighbor method, the descriptor differences between the target chemical and its structural analogues are not accounted for by T.E.S.T.
Besides, the target chemical is within the ranges of log Kow and molecular weight of the compounds in the cluster (and of the three nearest neighbours).
- Structural domain:
The Hierarchical and Single methods give a prediction only if the compounds in the cluster have at least one example of each of the fragments contained in the target chemical.
- Mechanistic domain: N/A
- Similarity with analogues in the training set: Please see attachment of specific prediction report.
- Other considerations (as appropriate): N/A
6. ADEQUACY OF THE RESULT
For Hierarchical methods, the target chemical is falling into 7 cluster models's applicability domain (model 421, 427, 434, 440, 445, 448 and 452). And the predicted value matches the experimental values for similar chemicals in the external test and training set well, therefore the pridiction of Hierarchical methods seem to be reliable.
For Single methods, the target chemical is falling into the cluster model 452's applicability domain . And the predicted value matches the experimental values for similar chemicals in the external test and training set well, therefore the pridiction of Single methods seem to be reliable.
For Nearest neighbor methods, the predicted toxicity is the average of the toxicities of the three most similar chemicals (structural analogs) in the training set.
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 022
- Report date:
- 2022
Materials and methods
- Principles of method if other than guideline:
- - Software tool(s) used including version: T.E.S.T (Toxcity Estimation Software Tool) 5.1.1
- Model(s) used:
Consensus method
Hierarchical clustering
Single model
Nearest neighbor
- Model description: Please see attachment "TEST User's Guide_5.1.1"
- Justification of QSAR prediction:
For Hierarchical methods, the target chemical is falling into 7 cluster models's applicability domain (model 421, 427, 434, 440, 445, 448 and 452). And the predicted value matches the experimental values for similar chemicals in the external test and training set well, therefore the pridiction of Hierarchical methods seem to be reliable.
For Single methods, the target chemical is falling into the cluster model 452's applicability domain . And the predicted value matches the experimental values for similar chemicals in the external test and training set well, therefore the pridiction of Single methods seem to be reliable.
For Nearest neighbor methods, the predicted toxicity is the average of the toxicities of the three most similar chemicals (structural analogs) in the training set.
Test material
- Reference substance name:
- prop-2-yn-1-yl 1H-imidazole-1-carboxylate
- EC Number:
- 695-595-2
- Cas Number:
- 83395-38-4
- Molecular formula:
- C7H6N2O2
- IUPAC Name:
- prop-2-yn-1-yl 1H-imidazole-1-carboxylate
- Test material form:
- solid
Constituent 1
Results and discussion
Results: P0 (first parental generation)
Effect levels (P0)
- Key result
- Dose descriptor:
- other: Prediction of reproductive and developmental toxicity by QSAR
- Based on:
- other: Prediction of reproductive and development toxicity by QSAR
- Sex:
- not specified
- Basis for effect level:
- reproductive performance
- Remarks on result:
- other: Prediction of reproductive and development toxicity by QSAR
Results: F1 generation
Effect levels (F1)
- Key result
- Dose descriptor:
- other: Prediction of reproductive and developmental toxicity by QSAR
- Generation:
- F1
- Based on:
- other: Prediction of reproductive and development toxicity by QSAR
- Sex:
- not specified
- Remarks on result:
- other: Prediction of reproductive and development toxicity by QSAR
Overall reproductive toxicity
- Key result
- Reproductive effects observed:
- not specified
Applicant's summary and conclusion
- Conclusions:
- All predicted Developmental Toxicity for Prop -2-yn -1-yl 1H yl 1H -imidazole -1-carboxylate (CAS number: 83395-38-4) from Consensus, Hierarchical clustering, Single model and Nearest neighbor method is Developmental toxicant.
- Executive summary:
Reliable predicted Developmental Toxicity obtained by Toxcity Estimation Software Tool using the Consensus, Hierarchical clustering, Single model and Nearest neighbor method. The pridiction fulfilling the OECD five criteria for validation of QSAR models. All predicted Developmental Toxicity for Prop -2-yn -1-yl 1H yl 1H -imidazole -1-carboxylate (CAS number: 83395-38-4) from Consensus, Hierarchical clustering, Single model and Nearest neighbor method is Developmental toxicant.
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