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EC number: 610-962-9 | CAS number: 5311-05-7
- 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
Density
Administrative data
- Endpoint:
- relative density
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 10 MAR 2022
- 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 QSAR v5.1
2. MODEL (incl. version number)
Consensus
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
COc1nc(N)nc(n1)C(F)(F)F
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The data set for this endpoint was obtained from the density data contained in LookChem (Lookchem.com 2011). The data set was restricted to chemicals with boiling points greater than 25°C (or the boiling point was unavailable). The data set was further restricted to chemical with densities greater than 0.5 and less than 5 g/cm3. The final dataset consisted of 8909 chemicals. The data in lookchem.com is not peer reviewed but the set is very large and thus provides a large degree of structural diversity.
Hierarchical R^2: 0.972
Group contribution R^2: 0.872
Nearest neighbor R^2: 0.858
Consensus R^2: 0.938
For this property, the hierarchical clustering and FDA methods gave a slightly higher R2 value than the consensus method. However, the consensus method yielded a near 100% prediction coverage.
5. APPLICABILITY DOMAIN
The applicability domain is defined using several different constraints. The first constraint, the model ellipsoid constraint, checks if the test chemical is within the multidimensional ellipsoid defined by the ranges of descriptor values for the chemicals in the cluster (for the descriptors appearing the cluster model). The model ellipsoid constraint is satisfied if the leverage of the test compound (h00) is less than the maximum leverage value for all the compounds used in the model (Montgomery 1982). The second constraint, the Rmax constraint, checks if the distance from the test chemical to the centroid of the cluster is less than the maximum distance for any chemical in the cluster to the cluster centroid. The distance is defined in terms of the entire pool of descriptors (instead of just the descriptors appearing in the model): distance i = sum(j=i; d) [(Xij - Cj)^2] where distancei is the distance of chemical i to the centroid of the cluster. The last constraint, the fragment constraint, is that the compounds in the cluster have to have at least one example of each of the fragments contained in the test chemical.
Data source
Reference
- Reference Type:
- other: QSAR calculation
- Title:
- T.E.S.T (Toxicity Estimation Software Tool), V5.1
- Author:
- US EPA
- Year:
- 2 020
- Bibliographic source:
- U.S. Environmental Protection Agency
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Software tool(s) used including version: T.E.S.T QSAR v5.1
- Model(s) used: Consensus
- Model description: 3 models (Hierarchical, group, nearest neighbor method) were used to draw the value of consensus method
Hierarchical method – The toxicity for a given query compound is estimated using the weighted average of the predictions from several different models. The different models are obtained by using Ward’s method to divide the training set into a series of structurally similar clusters. A genetic algorithm-based technique is used to generate models for each cluster. The models are generated prior to runtime.
Group contribution method – Predictions are made using a multilinear regression model that is fit to the training set (using molecular fragment counts as independent variables). The regression model is generated prior to runtime.
Nearest neighbor method – The predicted toxicity is estimated by taking an average of the three chemicals in the training set that are most similar to the test chemical.
Consensus method – The predicted toxicity is estimated by taking an average of the predicted toxicities from each of the above QSAR methodologies. If only a single QSAR methodology can make a prediction, the predicted value is deemed unreliable and not used. This method typically provides the highest prediction accuracy since errant predictions are dampened by the predictions from the other methods. In addition this method provides the highest prediction coverage because several methods with slightly different applicability domains are used to make a prediction.
- Justification of QSAR prediction: see field 'Justification for type of information'.
Test material
- Reference substance name:
- 4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine
- EC Number:
- 610-962-9
- Cas Number:
- 5311-05-7
- Molecular formula:
- C5H5F3N4O
- IUPAC Name:
- 4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine
Constituent 1
- Specific details on test material used for the study:
- COc1nc(N)nc(n1)C(F)(F)F
Results and discussion
Densityopen allclose all
- Key result
- Type:
- relative density
- Density:
- 1.44 other: no unit for relative density
- Remarks on result:
- other: to water at 4 °C
- Type:
- density
- Density:
- 1.44 g/cm³
- Remarks on result:
- other: no details about temperature given in the QSAR calculation
Any other information on results incl. tables
Method | Predicted value (g/cm3 ) |
Hierarchical clustering | 1.43 |
Group contribution | 1.49 |
Nearest neighbor | 1.39 |
Based on these 3 models predicted value, consensus method drew the value of 1.44 g/cm3 .
Applicant's summary and conclusion
- Conclusions:
- The density of the test item was calculated to be 1.44 g/cm³ using the US- EPA software T.E.S.T consensus method.
- Executive summary:
The density of the test item was calculated to be 1.44 g/cm³ using the US- EPA software T.E.S.T consensus method. The relative density of the test item was calculated to be 1.44 (to water at 4 oC). The prediction was in the applicability domain of the model.
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