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Diss Factsheets
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EC number: 219-014-5 | CAS number: 2314-97-8
- 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 fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Remarks:
- ECOSAR v2.00 (Neutral organics)
- 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:
- Estimation of short-term toxicity to fish using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- ECOSAR™ v2.0 for acute toxicity to fish for neutral organics with a log Kow up to 5.0.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: FC(F)(F)I
- log Kow: 2.0066 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 160.76 mg/L (predicted) - Test organisms (species):
- other: Fish
- Water media type:
- freshwater
- Total exposure duration:
- 96 h
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 159 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: ECOSAR chemical class: "Neutral Organics"
- Remarks:
- Substance falls within the applicability domain of the model
- Endpoint:
- short-term toxicity to fish
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- QSAR Toolbox v4.2: Trend analysis
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Substance falls within the log Kow domain of the data points
- Justification for type of information:
- Estimation of short-term toxicity to fish using OECD QSAR Toolbox v4.2. Please find the QSAR Toolbox prediction report attached to this IUCLID record.
- Principles of method if other than guideline:
- QSAR Toolbox v4.2 prediction for acute toxicity to fish by trend analysis
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: FC(F)(F)I
- log Kow (calculated): 2.01 - Test organisms (species):
- Pimephales promelas
- Water media type:
- freshwater
- Total exposure duration:
- 96 h
- Key result
- Duration:
- 96 h
- Dose descriptor:
- other: EC50, LC50
- Effect conc.:
- 144 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: Data gap filling method: Trend analysis
- Remarks:
- Substance falls within the log Kow domain of the data points
- Sublethal observations / clinical signs:
PREDICTION DETAILS(Please find the prediction report attached to this record for a complete overview of the prediction)
(OECD PRINCIPLE 1 - DEFINED ENDPOINT)
- Predicted endpoint: Ecotoxicological Information -> Aquatic Toxicity -> Pimephales promelas -> EC50 <OR> LC50 -> Mortality -> Animalia (animals) -> Chordata (chordates) -> Actinopterygii (ray-finned fishes,spiny rayed fishes) -> 96 h
- Predicted value: 3.13 log(1/mol/L), conf.range: (2.40 ; 3.87) at 95.0% (See prediction report for the prediction plot)
OECD PRINCIPLE 2 - UNAMBIGUOUS ALGORITHM
- Calculation approach: Linear approximation
- Model equation: EC50, LC50 = 1.50 (±0.529) + 0.812 (±0.142) * log Kow, log(1/mol/L)
- Active descriptor: log Kow (calculated)
- Data usage: Arithmetic mean (average) value*
*When multiple values are available for the same chemical, their arithmetic mean (average) value is taken in prediction calculations
Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used: Database(s) used:
Aquatic ECETOC
Aquatic OASIS
ECHA CHEM
ECOTOX
Category boundaries (applicability domain):
Active descriptor(s) range:
- log Kow: from 1.99 to 4.98
Target chemical is in domain
Response range:
- EC50 <OR> LC50: from 2.94 to 5.69 log(1/mol/L) (from 0.279 to 77.9 mg/L)
Profilers:
Basesurface narcotics (Acute aquatic toxicity MOA by OASIS) (primary grouping)
Target chemical is in domain
Substance type (subcategorization)
Target chemical is in domain
Aquatic toxicity classification by ECOSAR (subcategorization)
Target chemical is in domain
Protein binding by OASIS (subcategorization)
Target chemical is in domain
Chemical elements (subcategorization)
Target chemical is in domain
Additional data pruning:
Data inconsistency filter
61 value(s) from 42 chemical(s)
Filter by water solubility
98 value(s) from 53 chemical(s)
Filter by test conditions
7 value(s) from 4 chemical(s)
Filter outliers
4 value(s) from 2 chemical(s)
Manually eliminated data points:
none
OECD PRINCIPLE 4 - UNCERTAINTY OF THE PREDICTION
The prediction is based on 39 values within range 0.279 - 77.9 mg/L
- Prediction confidence range (0,95%): ± 0.73 log(1/mol/L)
Statistics of the prediction model:
-N = 39; count of data points
- R2 = 0.783; coefficient of determination
- R2adj = 0.777; adjusted coefficient of determination
- SSR = 4.22; sum of squared residuals
- S = 0.329; sample standard deviation of residuals
- F = 134; Fisher function
Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Basesurface narcotics (Acute aquatic toxicity MOA by OASIS) (primary grouping)
Basesurface narcotics
Substance type (subcategorization)
Discrete chemical;
Mono constituent (predefined);
Organic
Aquatic toxicity classification by ECOSAR (subcategorization)
Neutral Organics
Protein binding by OASIS (subcategorization)
No alert found
Chemical elements (subcategorization)
Group 14 - Carbon C;
Group 17 - Halogens F;
Group 17 - Halogens F,Cl,Br,I,At;
Group 17 - Halogens I
log Kow (calculated): 2.01
Referenceopen allclose all
Description of key information
The 96-h LC50 was estimated to be 144 mg/L using QSAR OECD Toolbox v4.2 trend analysis prediction.
Key value for chemical safety assessment
Fresh water fish
Fresh water fish
- Effect concentration:
- 144 mg/L
Additional information
Due to the physical nature of the substance, aquatic toxicity testing will be technically challenging and unreliable. Therefore, a weight of evidence-approach is used with adequate QSAR generated data to evaluate the short-term toxicity to fish for the test substance.
ECOSAR v2.00 data was generated on the test substance. Estimations of the test substance were conducted based on the model for neutral organics identified by ECOSAR. The 96-h LC50 was estimated to be 159 mg/L. The substance did not (completely) fall within the applicable domain of the model. However, it is expected that this does not affect the reliability of the prediction. Adequate and reliable documentation / justification of the ECOSAR prediction is provided.
Additionally, a QSAR OECD Toolbox v4.2 prediction based on trend analysis was generated on the test substance. Based on the calculated log Kow, the acute toxicity to fish was estimated on a plot consisting of a suitable set of subcategorized data points. The acute toxicity to fish (Pimephales promelas) was predicted to be 144 mg/L. The substance falls within the log Kow domain of the data set. Adequate and reliable documentation / justification of the trend analysis prediction is provided.
Taken together, the QSAR calculations predict comparable toxicity of the substance to fish. As both estimation are regarded reliable, the lowest value is used as key value. Therefore, the 96-h LC50 is calculated to be 144 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.