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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
Key value for chemical safety assessment
Genetic toxicity in vitro
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 five closest read across substances, gene mutation was predicted for 2-methoxy-5-nitroanilinium chloride. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 2-methoxy-5-nitroanilinium chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2018
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- 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 - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number if revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- 2-methoxy-5-nitroanilinium chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- 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 five closest read across substances, gene mutation was predicted for 2-methoxy-5-nitroanilinium chloride. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 2-methoxy-5-nitroanilinium chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 10 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 (
not "o")
)
)
and ("p"
and "q" )
)
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 Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Non binder,
without OH or NH2 group OR Strong binder, OH group OR Very strong
binder, OH group OR Weak binder, NH2 group OR Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> N-Acylsulfonamides OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Michael
Addition OR Michael Addition >> Michael addition on conjugated systems
with electron withdrawing group OR Michael Addition >> Michael addition
on conjugated systems with electron withdrawing group >> Activated
electrophilic ethenylarenes OR Michael Addition >> Quinoide type
compounds OR Michael Addition >> Quinoide type compounds >> Quinone
methide(s)/imines; Quinoide oxime structure; Nitroquinones,
Naphthoquinone(s)/imines OR Nucleophilic addition OR Nucleophilic
addition >> Nucleophilic addition reaction at polarized N-functional
double bond OR Nucleophilic addition >> Nucleophilic addition reaction
at polarized N-functional double bond >> C-Nitroso compounds OR SN2 OR
SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >>
Nucleophilic substitution at sp3 carbon atom >> (Thio)Phosphates OR SN2
>> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3
carbon atom >> Activated alkyl esters and thioesters by Protein binding
by OASIS v1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor AND
Nitro-aromatic by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as 1-phenoxy-benzene OR Aromatic
diazo OR Aromatic mono- and dialkylamine OR Heterocyclic Polycyclic
Aromatic Hydrocarbons OR Hydrazine OR No alert found OR Polycyclic
Aromatic Hydrocarbons OR Primary aromatic amine, hydroxyl amine and its
derived esters OR Quinones by in vivo mutagenicity (Micronucleus) alerts
by ISS
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Halogenated Aromatic Hydrocarbon
Type Compounds OR Not classified OR Phenol Type Compounds by Oncologic
Primary Classification
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, secondary by
Organic Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Anilines (Hemolytic anemia with
methemoglobinemia) Rank A AND Anilines (Hepatotoxicity) Rank C by
Repeated dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Nitrobenzenes (Hemolytic anemia
with methemoglobinemia) Rank A OR Nitrobenzenes (Hepatotoxicity) Rank C
OR Not categorized by Repeated dose (HESS)
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -5.34
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.906
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of 2-methoxy-5- nitroanilinium chloride. The studies are as summarized below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 2-methoxy-5-nitroanilinium chloride. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 2-methoxy-5-nitroanilinium chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
The predicted data is further supported by data from read across chemical.
The 50 -60% structurally similar read across chemical 2-nitro-4-aminophenol (RA CAS no 119 -34 -6; IUPAC name: 4-Amino-2-nitrophenol) was studied by Majdi Shahin ( International Journal of Cosmetic Science, 1985) to for its ability to induce mutations in strains of Salmonella typhimurium. Mutagenicity toxicity testing was performed to determine the mutagenic nature of 2-nitro-4-aminophenol. The study was performed using Salmonella typhimurium strains TA1535, TA100, TA1537, TA1538 and TA98 in the presence and absence of S9 metabolic activation system. The test chemical was dissolved in DMSO and used at dose levels of 0, 5, 10, 20, 50, 100, 250, 500 or 1000 µg/plate. Plates were incubated for three days at 37°C before counting the revertant colonies. Concurrent solvent and negative control chemicals were also included in the study. A dose-dependent two-fold increase in numbers of revertants per plate was used as the criterion for genetic activity of the compounds tested. A 2.5-fold increase over the spontaneous level, even without clear evidence of dose-dependence, was also considered to be an indication of genetic activity if found in repeated experiments. 2-nitro-4-aminophenol did not induce gene mutation in Salmonella typhimurium TA1535, TA100, TA1537, TA1538 and TA98 in the presence and absence of S9 metabolic activation system and hence it is not likely to classify as a gene mutant.
Gene mutation toxicity study was performed by Shimizu and Yano (Mutation Research, 1986) to determine the mutagenic nature of another 50 -60% structurally similar read across chemical m-Nitroacetophenone (RA CAS no 121 -89 -1; IUPAC name: ). The study was performed using Salmonella typhimurium strains TA98, TA100, TA1535, TA1538 and TA1537 in the presence and absence of S9 metabolic activation system using the preincubation protocol. The chemical was dissolved in DMSO as solvent and used at dose levels 0, 0.1, 0.5, 1, 5 or 10 mg/plate by the preincubation for 15 mins. The plates were incubated for 70 hrs in dark and observed for the presence of colonies. Concurrent solvent and positive control chemicals were also included in the study. m-Nitroacetophenonedid not induce mutation in Salmonella typhimurium strains TA98, TA100, TA1535, TA1538 and TA1537 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across, 2-methoxy-5-nitroanilinium chloride does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, 2-methoxy-5-nitroanilinium chloride (CAS no 67827 -72 -9) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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