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EC number: 679-039-6 | CAS number: 154607-01-9
- 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:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- The acute toxicity on Daphnia was estimated by using ACD/Percepta, ECOSAR and Vega predictor.
- GLP compliance:
- no
Test material
- Reference substance name:
- 4-bromo-2-chlorobenzonitrile
- EC Number:
- 679-039-6
- Cas Number:
- 154607-01-9
- Molecular formula:
- C7H3BrClN
- IUPAC Name:
- 4-bromo-2-chlorobenzonitrile
Constituent 1
Test organisms
- Test organisms (species):
- Daphnia magna
Results and discussion
Effect concentrations
- Dose descriptor:
- LC50
- Effect conc.:
- 6.22 mg/L
- Remarks on result:
- other: Consensus (moderate reliable)
Any other information on results incl. tables
ACD/PerceptaLC50 (mg/L) | ECOSARLC50 (mg/L) | Consensus predictionLC50 (mg/L) |
2.3 (moderate reliable) | 12.09 (Moderate Reliable) | 6.22 (Moderate Reliable) |
ACD/Percepta model for aquatic toxicity calculates acute toxicity expressed as LC50value for water fleas (Daphnia magna),based on the GALAS methodology.Reliability of predictions is estimated in terms of reliability index (RI),which ranges from0 to 1 and takes into account the similarity of the 4-bromo-2-chlorobenzonitrile with the training set compounds and the consistency of experimental values for similar compounds.
ACD/PerceptaLC50 (mg/L) | ACD/Percepta RI | Reliability assessment |
2.3 | 0.58 | MODERATE RELIABLE |
ACD/Percepta provided a prediction of LC50equal to 2.3 mg/L. The prediction was assessed as moderate reliable being the reliability index equal to 0.58.ACD/Percepta displays the most structurally similar structures from the training set along with their experimental test results. The information on the structurally similar compounds in the training set was used to further assess the reliability of the prediction. Two training compounds were identified as analogues (similarity greater than 0.5) of 4-bromo-2-chlorobenzonitrile
ECOSAR
Acute toxicity on Daphnia (LC5048h) was predictedusingLogKow-based QSARsthat are specific for the chemical class(es) identified for the 4-bromo-2-chlorobenzonitrile compound.Predictions provided by ECOSAR are not supported by a specific parameter for reliability assessment, however the MW range of the training set compounds and a LogKow cut-off equal to 5.0 are used to define the limits of the applicability domain of the model. ECOSAR predictions are illustrated in Table:
ECOSAR (48 hr)LC50 (mg/L) | Applicability domain | Reliability assessment |
12.09 | Maximum LogKow = 5.0 | Moderate RELIABLE |
ECOSAR assignedthe target chemical 4-bromo-2-chlorobenzonitrile to the class of Neutral organics, since no specific chemical class among the ECOSAR classes was identified. Based on the Neutral Organics QSAR equation, which represents baseline toxicity potential (minimum toxicity) assuming a simple non-polar narcosis model, ECOSAR predicted for the target compound an acuteLC50to Daphnia equal to 12.09mg/L. Without empirical data on structurally similar chemicals, it is uncertain if this substance will present significantly higher toxicity above baseline estimates.Based onMW range and logKow cut-off, it was assumed that target 4-bromo-2-chlorobenzonitrilefallsinside the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- Acute aquatic toxicity on Daphnia of the 4-bromo-2-chlorobenzonitrile chemical was estimated by using two predictors: ACD/Percepta and ECOSAR. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the predictions. In the consensus assessment only reliable predictions are to be taken into account. Both ACD/Percepta and ECOSAR predictions were considered moderate reliable. Thus, since ACD/Percepta provides an assessment the reliability of its prediction a more detailed than ECOSAR, the consensus prediction was computed weighting ACD/Percepta prediction (weight = 0.6) more than ECOSAR prediction (weight = 0.4) and leading to a moderate reliable acute 48-h LC50 in Daphnia equal to 6.22 mg/L.
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