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EC number: 267-234-5 | CAS number: 67827-72-9
- 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
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 2-methoxy-5-nitroanilinium chloride
- IUPAC name: 2-methoxy-5-nitroanilinium chloride
- Molecular formula: C7H9ClN2O3
- Molecular weight: 204.6121g/mol
- Smiles: Cl.COc1ccc(cc1N)[N+](=O)[O-]
- Inchl: 1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
- Substance type: Organic - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 101.751 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: not toxic
- Details on results:
- - Mortality of control: None
- 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 to aquatic invertebrate was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 mobility value was estimated to be 101.7508 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) was likely to be not toxic to aquatic invertebrate.
- 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 to aquatic invertebrate was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 mobility value was estimated to be 101.7508 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) was likely to be not toxic to aquatic invertebrate.
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" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids AND SN1 AND SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids by DNA binding by OASIS v.1.3
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA
binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids AND SN1 AND SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids by DNA binding by OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters by DNA binding by OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids AND SN1 AND SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN2 OR SN2 >> SN2 at sp3-carbon atom
OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers 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
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids AND SN1 AND SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids by DNA binding by OASIS v.1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aromatic ether [-O-aromatic
carbon] AND Aromatic nitro [-NO2] AND Aromatic-H AND Benzene AND Methyl
[-CH3] AND Quaternary amine by Bioaccumulation - metabolism alerts
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Azo group [-N=N-] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aromatic ether [-O-aromatic
carbon] AND Aromatic nitro [-NO2] AND Aromatic-H AND Benzene AND Methyl
[-CH3] AND Quaternary amine by Bioaccumulation - metabolism alerts
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Number of fused acyclic rings by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary AND
Ammonium salt AND Aryl AND Ether AND Nitrobenzene by Organic Functional
groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Fused carbocyclic aromatic by
Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary AND
Ether AND Nitrobenzene AND Overlapping groups by Organic Functional
groups (nested)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aromatic amine by Organic
Functional groups (nested)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Anion AND
Aromatic compound AND Cation AND Ether AND Nitro compound AND Primary
amine AND Primary aromatic amine by Organic functional groups, Norbert
Haider (checkmol)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Aryl chloride by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.99
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.755
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 to aquatic invertebrate was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 mobility value was estimated to be 101.7508 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) was likely to be not toxic to aquatic invertebrate.
Key value for chemical safety assessment
Additional information
Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) towards invertebrate 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 to aquatic invertebrate was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 mobility value was estimated to be 101.7508 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) was likely to be not toxic to aquatic invertebrate.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across 3 – Nitrobenzene sulfonic acid (CAS No. 127-68-4) from the experimental ABITEC lab report 2016, suggests that the Determination of the inhibition of the mobility of daphnids was carried out with the substance 3 – Nitrobenzene sulfonic acid according to OECD Guideline 202. The test substance was tested at the limit concentration 100 mg/l. Effects on immobilisation were observed for 48 hours. Based on the % inhibition of daphnia magna, due to the exposure of chemical 3 – Nitrobenzene sulfonic acid, the IC8 was 100 mg/l.
This value indicates that the substance is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.
Another supporting experimental study for the structurally similar read across Sulfanilic acid (121-57-3) from the publication Water Pollution Control Federation 1965, also suggests that the Short term toxicity of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was determined in Daphnia magna which were cultured in laboratory from starting culture originally obtained from Put in Bay, Ohio. The experiment was static test and medium used was glasswool filtered university lake water. Median tolerance limit(TLm) of test chemical sodium 4-chloro-3-nitrobenzene-1-sulfonate was observed in daphnia magna at different time intervals. At 24 hrs and 48 hrs it was 8665 mg/L and at 72 hrs TLm was 6017 mg/L on the basis of immobilization. On the basis of TLm value at different time interval it is concluded that this test chemical is considered as "not classified" according to CLP criteria.
Thus based on the effect concentrations which is in the range 100 mg/l to 8665 mg/l give the conclusion that test substance 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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