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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- no
- 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
Physical state: solid - Analytical monitoring:
- no
- Vehicle:
- no
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 5.3 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1). Effect concentration i.e EC50 value estimated to be 5.3 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1) is likely to be toxic to aquatic algae, hence it can be considered to be “aquatic chronic 2" as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1). Effect concentration i.e EC50 value estimated to be 5.3 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1) is likely to be toxic to aquatic algae, hence it can be considered to be“aquatic chronic 2" as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" or "d" or "e" or "f" )
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Activated halo-benzenes by Protein binding by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SNAr OR SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds OR SNAr
>> Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds >> Activated aryl and heteroaryl compounds by Protein binding
by OASIS v1.3 ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR SN1 OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitroarenes with Other Active
Groups OR SN2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR
SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with
Other Active Groups by DNA binding by OASIS v.1.3 ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD
ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Phenols and Anilines by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to the quinoid type structures OR AN2 >> Michael addition to the quinoid
type structures >> Substituted Anilines by Protein binding alerts for
Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Pro-Michael Addition OR
Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition
>> Pro-quinone and related >> Phenylenediamines by Respiratory
sensitisation
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Amides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.36
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.23
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1). Effect concentration i.e EC50 value estimated to be 5.3 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1) is likely to be toxic to aquatic algae, hence it can be considered to be“aquatic chronic 2" as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 5.3 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of 4,5-Dichloro-2-nitroaniline(CAS: 6641-64-1)) towards aquatic algae is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1). Effect concentration i.e EC50 value estimated to be 5.3 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1) is likely to be toxic to aquatic algae, hence it can be considered to be“aquatic chronic 2" as per the CLP classification criteria for aquatic environment.
Similar predicted data for the target chemical indicates tahte the On the basis of EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to aquatic algae was predicted to be 1.15 mg/l for 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1) in 96 hrs. Based on the LC50 value, it can be concluded that the substance 4,5-Dichloro-2-nitroaniline (CAS: 6641-64-1) can be considered as toxic to aquatic environment and hence can be considered to be “aquatic chronic 2" as per the CLP classification criteria for aquatic environment.
The above predicted data of target cheimcal is supported by the experimental studystructurally similar read across2,4,5-trichloroaniline (CAS: 636-30-6) from the publication Aquatic Toxicology 1999, suggests that the Effects on the population growth inhibition of algae was tested according to the OECD guidelines for 2,4,5-trichloroaniline under static condition. The Effective concentration EC50 to 50% ofChlorella pyrenoidosa at 72 hr is 3 mg/l. It can be concluded from the value that the 2,4,5-trichloroaniline is not toxic to the aquatic algae and can be considered as “aquatic chronic 2” as per classification criteria for aquatic invertebrate.
Further it is supported bythe experimental study another structurally similar read across 2,4-xylidine(CAS: 95 -68 -1), from the publication Water Research 1980 indicates that the cell multiplication inhibition test was carried out for 72 hrs to study the effects of 2,4-xylidine on aquatic algae.
The lowest-observed-effect concentration (LOEC) to Scenedesmus quadricauda in 72 hrs is 9.8 mg/l. cell multiplication inhibition was measured during the test. It can be concluded that the 2,4-xylidine is toxic to the aquatic environment and hence from the value it can be considered as “aquatic chronic 2” as per the CLP classification criteria.
Thus based on the effect concentrations which is in the range 1.15 mg/l to 9.8 mg/l give the conclusion that test substance4,5-Dichloro-2-nitroaniline(CAS: 6641-64-1)is likely to be toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “aquatic chronic 2" as per CLP classification criteria for aquatic environment.
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