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EC number: 206-687-5 | CAS number: 367-25-9
- 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
Long-term toxicity to fish
Administrative data
- Endpoint:
- adult fish: sub(lethal) effects
- 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:
- For the prediction of chronic endpoint values (NOEC) for fish, standard software tools (ECOSAR) are available. However, the predictions are restricted to a few compound classes only, excluding some of the metabolites of diflufenican. Therefore in-house QSARs were developed (six models).
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
- Principles of method if other than guideline:
- For the prediction of chronic endpoint values (NOEC) for fish, standard software tools (ECOSAR) are available. However, the predictions are restricted to a few compound classes only, excluding some of the metabolites of diflufenican. Therefore in-house QSARs were developed as described below.
The algorithm chosen for model building is Partial Least Squares (PLS). The QSAR starts from experimentally determined rate constants published in the literature, which are then modeled by a set of calculated descriptors, obtained from standard tools for the generation of such descriptors.
The new QSARs are based on a set of 124 compounds, selected from the PPDB by similarity/diversity considerations. - GLP compliance:
- no
Test material
- Reference substance name:
- 2,4-difluoroaniline
- EC Number:
- 206-687-5
- EC Name:
- 2,4-difluoroaniline
- Cas Number:
- 367-25-9
- Molecular formula:
- C6H5F2N
- IUPAC Name:
- 2,4-difluoroaniline
Constituent 1
Sampling and analysis
- Analytical monitoring:
- not required
Test solutions
- Vehicle:
- no
Test organisms
- Test organisms (species):
- other: fish
Study design
- Test type:
- other: not specified
- Water media type:
- freshwater
- Total exposure duration:
- 21 d
Test conditions
- Reference substance (positive control):
- not required
Results and discussion
Effect concentrationsopen allclose all
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.56 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- AE 0542291; Model: M121
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 1.45 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- AE B107137; Model: M121
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.23 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- AE C522392; Model: M121
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.02 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- diflufenican; Model: M121
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.89 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- AE 0542291; Model: M51
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 2.3 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- AE B107137; Model: M51
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.35 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- AE C522392; Model: M51
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.05 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
- Remarks on result:
- ChV (chronic value, QSAR)
- Remarks:
- diflufenican; Model: M51
- Details on results:
- Amongst the set of six models described the PLS model M121 (n=124) is the best compromise between statistical performance and simplicity. It uses 9 raw descriptors and shows the second best performance of the models
Looking at the statistical parameters only, model M51 is superior to all the other models. However, not all of its 18 raw descriptors have a clear physical meaning.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Amongst the set of six models described in this document the PLS model M121 (n=124) is the best compromise between statistical performance and simplicity. Based on model M121 the predicted chronic fish endpoints (NOEC) for the diflufenican metabolites AE B107137, AE 0542291 and AE C522392 are 0.56, 1.45 and 0.23 mg/L, respectively.
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