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EC number: 229-657-3 | CAS number: 6641-64-1
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- data is from computational model developed by USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- BCFBAF Program (v3.00)
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name ( IUPAC):4,5-Dichloro-2-nitroaniline
Molecular formula:C6H4Cl2N2O2
Molecular weight: 207.016 g/mol
Smilies:Nc1cc(Cl)c(Cl)cc1[N+]([O-])=O
Inchi:1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Substance type: Organic - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: estimated
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg. C
- Key result
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 70.68 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) is 70.68 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4,5-Dichloro-2-nitroaniline is not expected to bio accumulate in the aquatic environment.
- Executive summary:
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) is 70.68 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4,5-Dichloro-2-nitroaniline is not expected to bio accumulate in the aquatic environment.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : Nc1cc(CL)c(CL)cc1N(=O)(=O)
CHEM :
MOL FOR: C6 H4 CL2 N2 O2
MOL WT : 207.02
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.7 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.315 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.91 (BAF = 81.4 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.31
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 1.849 (BCF = 70.68 L/kg wet-wt)
Description of key information
From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) is 70.68 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4,5-Dichloro-2-nitroaniline is not expected to bio accumulate in the aquatic environment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 70.68 L/kg ww
Additional information
Various predicted data for the target compound 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done from BCFBAF Program (v3.00) model of EPI suite (Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) is 70.68 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 Bio-concentration Factor at range pH 1-14 of the chemical 4,5-Dichloro-2-nitroaniline( CAS no.6641-64-1) estimated to be 295 dimensionless.
Next prediction done by using Scifinder database of ACS ( American Chemical Society, 2017) The Bioconcentration factor (BCF) for test chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 4,5-Dichloro-2-nitroaniline at pH 1-10 and temperature 25 °C was estimated to be 133 dimensionless.
Using Chemspider-ACD/Phy chem suite ( 2017) The Bioconcentration factor (BCF) for test chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 4,5-Dichloro-2-nitroaniline at pH 5.5 and pH 7.4 was estimated to be 166.57 dimensionless.
Last prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for test substance 4,5-Dichloro-2-nitroaniline (CAS no.6641 -64 -1) was estimated to be 7.34 dimensionless it is based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (J Check, 2017) Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 4-Chlor-2-nitroanilin (CAS no 89-63-4) on test organism Cyprinus carpio. Nominal concentrations used was 1st Concentration area: 0.1 mg/L (w/v), 2nd Concentration area: 0.01 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 17.4 ppm(w/v).Thus according to static Fish Test the BCF value for read across chemical 4-Chlor-2-nitroanilin was observed to be 7.5-13.2 L/kg at dose concentration 0.1 mg/L and 8-13.4 L/kg at dose concentration 0.01 mg/L on test organism Cyprinus carpio during 6 weeks period.
In another supporting weight of evidence study from authoritative database (J Check, 2017) Bioaccumulation test was conducted for 8 weeks for determination the bioconcentration factor (BCF) of read across chemical 1,2-Dichloro-4-nitrobenzene (CAS no 99-54-7) on test organism Cyprinus carpio. Recovery ratio was Test water : 1st concentration area : 97.8 %, 2nd concentration area : 98.9 %, Fish : 93.1 %, Limit of detection was Test water : 1st concentration area : 1.6 ng/mL, 2nd concentration area : 0.15 ng/mL, Fish : 7.4 ng/g. Vehicle used in this study was HCO-40, 1st Concentration area : 500 microg/L, 2nd Concentration area : 50 microg/L. Nominal concentrations used in the study are 1st Concentration area: 50 µg/L, 2nd Concentration area: 5 µg/L and Range finding study was carried out on Rice fish (Oryzias latipes) LC50(48h) 7.01 mg/L. Thus according to static Fish Test the BCF value for 1,2-Dichloro-4-nitrobenzene was observed to be 26-59 L/kg at dose concentration 50 µg/L and 37-65 L/kg at dose concentration 5 µg/L on test organism Cyprinus carpio during 8 weeks period on the basis of lipid content.
On the basis of above results for target chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) (from EPI suite, ACD labs, and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J Check) it can be concluded that the BCF value of test substance 4,5-Dichloro-2-nitroaniline ranges from 7.34 to 295 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4,5-Dichloro-2-nitroaniline is expected to be non-bioaccumulative in the food chain.
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