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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
Endpoint summary
Administrative data
Description of key information
LD50 was estimated to be 48.45mg/kg bw, when rats were exposed with 4,5-Dichloro-2-nitroaniline (6641-64-1)orally.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- 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 - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data available
- Doses:
- 48.45 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 48.45 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 2 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 48.45mg/kg bw, when rats were exposed with 4,5-Dichloro-2-nitroaniline (6641-64-1)orally.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4,5-Dichloro-2-nitroaniline (6641-64-1),LD50 was estimated to be 48.45mg/kg bw, when rats were exposed with 4,5-Dichloro-2-nitroaniline (6641-64-1) orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" or "e" or "f" )
and "g" )
and "h" )
and ("i"
and (
not "j")
)
)
and "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 SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro AND SN1
>> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by
OECD ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation
involving an activated (glucuronidated) sufonamide group OR Ac-SN2 >>
Acylation involving an activated (glucuronidated) sufonamide group >>
Arenesulphonamides OR AN2 OR AN2 >> Michael addition to the quinoid type
structures OR AN2 >> Michael addition to the quinoid type structures >>
N-Subsituted Aromatic Amines OR AN2 >> Nucleophilic addition at
polarized N-functional double bond OR AN2 >> Nucleophilic addition at
polarized N-functional double bond >> Arenesulphonamides by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Neutral Organics by US-EPA New
Chemical Categories
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.54
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.73
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 48.45 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity
In different studies, 4,5-Dichloro-2-nitroaniline (6641-64-1)has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 4,5-Dichloro-2-nitroaniline (6641-64-1).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4,5-Dichloro-2-nitroaniline (6641-64-1),LD50 was estimated to be 48.45mg/kg bw, when rats were exposed with 4,5-Dichloro-2-nitroaniline (6641-64-1) orally.
In another experimental study given by U.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017)on structurally similar read across substance 2,4-Dinitrophenol (51-28-5). Acute oral toxicity study was done in rat using 2,4-Dinitrophenol (51-28-5). 50% mortality was observed at dose 30 mg/kg bw. Hence, LD50 was considered to be 30mg/kg body weight. When rats were treated with 2,4-Dinitrophenol (51-28-5)orally.
Also it is further supported by experimental study given by U.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017)on structurally similar read across substanceParathion – methyl (298-00-0). Acute oral toxicity study was done in rat using Parathion – methyl (298-00-0). 50% mortality was observed at dose 17.8 mg/kg bw. Hence, LD50 was considered to be17.8mg/kg body weight.When rats were treated with Parathion – methyl (298-00-0) orally.
Thus, based on the above studies and predictions on 4,5-Dichloro-2-nitroaniline (6641-64-1) and its read across substances, it can be concluded that LD50 value is 48.45 mg/kg bw. Thus,comparing this value with the criteria of CLP 4,5-Dichloro-2-nitroaniline (6641-64-1)can be classified as “Category II”for acute oral toxicity.
Justification for classification or non-classification
Thus,comparing this value with the criteria of CLP 4,5-Dichloro-2-nitroaniline (6641-64-1)can be classified as “Category II”for acute oral toxicity.
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