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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
Endpoint summary
Administrative data
Description of key information
Skin Sensitization
The skin sensitization potential of 2-methoxy-5-nitroanilinium chloride was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 2-methoxy-5-nitroanilinium chloride was predicted to be sensitizing to the skin of male Dunkin Hartley guinea pigs.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- 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 v3.4 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Type of study:
- other: Estimated data
- 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/mole
- 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
- Physical state: Solid powder - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male
- Details on test animals and environmental conditions:
- no data available
- Route:
- intradermal
- Vehicle:
- not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, open
- Vehicle:
- not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 10
- Other effects / acceptance of results:
- no data available
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- signs of dermal sensitization observed
- Remarks on result:
- positive indication of skin sensitisation
- Interpretation of results:
- other: Strong sensitizer
- Conclusions:
- 2-methoxy-5-nitroanilinium chloride was predicted to be sensitizing to the skin of male Dunkin Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of 2-methoxy-5-nitroanilinium chloride was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 2-methoxy-5-nitroanilinium chloride was predicted to be sensitizing to the skin of male Dunkin Hartley guinea pigs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "S M W N"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and "y" )
)
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.1.4
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 AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines by Protein binding by OASIS
v1.4
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Phenols by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg AND Group All Melting Point > 200 C AND Group CN Melting Point >
180 C AND Group CN Vapour Pressure < 0.001 Pa by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group CN Molecular Weight > 290
g/mol by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg AND Group All Melting Point > 200 C AND Group CN Melting Point >
180 C AND Group CN Vapour Pressure < 0.001 Pa by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group CN Aqueous Solubility <
0.1 g/L by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg AND Group All Melting Point > 200 C AND Group CN Melting Point >
180 C AND Group CN Vapour Pressure < 0.001 Pa by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNHal Lipid
Solubility < 4 g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "s"
Similarity
boundary:Target:
COc1ccc(N(=O)=O)cc1N{+}.Cl{-}
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Carbonic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Tertiary amine by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.08
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.553
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
- Additional information:
Skin Sensitization:
Various studies have been investigated for assessing the dermal sensitization potential of 2-methoxy-5-nitroanilinium chloride to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs along with predicted data for target chemical and its structurally similar read across substances, 4-Amino-3-nitrophenol[CAS: 610-81-1] and 4-nitro-o-phenylenediamine[CAS: 99-56-9].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The skin sensitization potential of 2-methoxy-5-nitroanilinium chloride was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 2-methoxy-5-nitroanilinium chloride was predicted to be sensitizing to the skin of male Dunkin Hartley guinea pigs.
Mouse local lymphnode assay(LLNA) was performed (Dermatitis, Vol 21, No 1 (January/February), 2010: pp 8–32) to assess the dermal sensitization potential of the structurally similar read across substance, 4-Amino-3-nitrophenol[CAS: 610-81-1]. The study was performed as per OECD 429 Guidelines. Groups of female CBA mice (7-12 weeks of age) were exposed topically on the dorsum of both ears to 25µl of the test material or to an equal volume of relevant vehicle only. Treatment was performed daily for 3 consecutive days.Five days after the initiation of exposure, all mice were injected via the tail vein with 250 µL of phosphate buffered saline (PBS) containing 20 µCi of tritiated thymidine. Mice were sacrificed 5 hours later, and the draining auricular lymph nodes were excised and pooled for each experimental group or each individual animal. The incorporation of tritiated thymidine measured by beta scintillation counting was reported in disintegrations per minute (dpm). A stimulation index (SI) was calculated for each chemical-treated group as the ratio of the dpm of the treated group (or mean dpm when individual animals were assessed) to the dpm or mean dpm of the concurrent vehicle control group.The approach to estimation of the relative skin sensitization potential was based on the mathematical estimation of the concentration of chemical necessary to obtain a threshold positive response (SI = 3); this is termed as the EC3 value.A substance was classified as a skin sensitizer if it induced a threefold or greater increase in local lymph node proliferative activity at one or more test concentrations when compared with concurrent vehicle-treated controls (SI≥3).
The relative potency index of 4-Amino-3-nitrophenol was calculated to be 0.2.
Based on the relative potency index, 4-Amino-3-nitrophenol was considered to be a strong sensitizer.
The similar study was performed (Dermatitis, Vol 21, No 1 (January/February), 2010: pp 8–32) to assess the dermal sensitization potential of the structurally similar read across substance, 4-nitro-o-phenylenediamine[CAS: 99-56-9]. The study was performed as per OECD 429 Guidelines. Groups of female CBA mice (7-12 weeks of age) were exposed topically on the dorsum of both ears to 25µl of the test material or to an equal volume of relevant vehicle only. Treatment was performed daily for 3 consecutive days.Five days after the initiation of exposure, all mice were injected via the tail vein with 250 µL of phosphate buffered saline (PBS) containing 20 µCi of tritiated thymidine. Mice were sacrificed 5 hours later, and the draining auricular lymph nodes were excised and pooled for each experimental group or each individual animal. The incorporation of tritiated thymidine measured by beta scintillation counting was reported in disintegrations per minute (dpm). A stimulation index (SI) was calculated for each chemical-treated group as the ratio of the dpm of the treated group (or mean dpm when individual animals were assessed) to the dpm or mean dpm of the concurrent vehicle control group.The approach to estimation of the relative skin sensitization potential was based on the mathematical estimation of the concentration of chemical necessary to obtain a threshold positive response (SI = 3); this is termed as the EC3 value.A substance was classified as a skin sensitizer if it induced a threefold or greater increase in local lymph node proliferative activity at one or more test concentrations when compared with concurrent vehicle-treated controls (SI≥3).
The relative potency index of 4-nitro-o-phenylenediamine was calculated to be 0.05.
Based on the relative potency index, 4-nitro-o-phenylenediamine was considered to be an extreme sensitizer.
Based on the available data for the target as well as its structurally similar read across substances and applying the weight of evidence approach,2-methoxy-5-nitroanilinium chloride can be considered to be sensitizing to skin.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Available data for2-methoxy-5-nitroanilinium chloride indicates that it is likely to cause dermal sensitization to skin.
2-methoxy-5-nitroanilinium chloride can be considered to be sensitizer to skin.
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