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EC number: 282-846-2 | CAS number: 84434-47-9
- 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
Prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9). The study assumed the use of male and female Wistar rats in subchronic study of 7 days on daily basis . No significant alterations were noted at the dose level of 452.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth.is considered to be 452.0mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Link to relevant study records
- Endpoint:
- repeated dose toxicity: oral, other
- 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:
- Prediction is done using OECD QSAR Toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4, 2017
- GLP compliance:
- not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of the test material: (4-((4-(Dimethylamino)phenyl)(4-(methylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium acetate
- IUPAC name: N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate
- Molecular formula: C24H28N3.C2H3O2
- Molecular Weight: 417.5499 g/mol
- Substance type: Organic
- Smiles: CC(=O)[O-].CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C - Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- Not specified
- Route of administration:
- oral: gavage
- Details on route of administration:
- Not specified
- Vehicle:
- not specified
- Details on oral exposure:
- Not specified
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- 7 days
- Frequency of treatment:
- Daily
- Remarks:
- Not specified
- No. of animals per sex per dose:
- Not specified
- Control animals:
- not specified
- Details on study design:
- Not specified
- Positive control:
- Not specified
- Observations and examinations performed and frequency:
- Not specified
- Sacrifice and pathology:
- Not specified
- Other examinations:
- Not specified
- Statistics:
- Not specified
- Clinical signs:
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- not specified
- Neuropathological findings:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Dose descriptor:
- NOAEL
- Effect level:
- 452 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No treatment related effect were observed at this dose
- Remarks on result:
- other: No toxic effect were observerd.
- Critical effects observed:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
- Conclusions:
- The predicted No Observed Adverse Effect Level (NOAEL) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-meth..(84434-47-9) is considered to be 452.0mg/Kg bw/day.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9). The study assumed the use of male and female Wistar rats in subchronic study of 7 days on daily basis . No significant alterations were noted at the dose level of 452.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth.is considered to be 452.0mg/Kg bw/day. Based on this value 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: NOAEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" )
and ("c"
and (
not "d")
)
)
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and "j" )
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Secondary aromatic amine
AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA
binding by OECD
Domain
logical expression index: "b"
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 >> N-Substituted Aromatic Amines by Protein binding
by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non-specific OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases >> Specific Imine and
Thione Derivatives OR Radical OR Radical >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Specific Imine and
Thione Derivatives OR SN1 OR SN1 >> Nucleophilic substitution on
diazonium ion OR SN1 >> Nucleophilic substitution on diazonium ion >>
Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Alkylation,
direct acting epoxides and related OR SN2 >> Alkylation, direct acting
epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2
>> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom by DNA binding by OASIS v.1.4
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Similarity
boundary:Target:
CC(=O)O{-}.N{+}(C)(C)=C1C=CC(=C(c2ccc(NC)cc2)c2ccc(N(C)C)cc2)C=C1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.766
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.47
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 452 mg/kg bw/day
- Study duration:
- subacute
- Species:
- rat
- Quality of whole database:
- Data is from QSAR 3.4
Repeated dose toxicity: inhalation - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: inhalation - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Repeated dose toxicity Oral:
Prediction model based estimation and data available for the target chemical was reviewed to determine the toxic nature of N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9) upon repeated exposure by oral, dermal and inhalation route of exposure. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9). The study assumed the use of male and female Wistar rats in subchronic study of 7 days on daily basis . No significant alterations were noted at the dose level of 452.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth.is considered to be 452.0mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Another Repeated dose toxicity study was performed for read across substance which share similar structure by S. A. CLODE et al.( Food Chem. Toxic., 1987) to determine the oral toxic nature of Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (3087-16-9) Other name ; GreenS. Repeated dose subscute toxicity study was performed to determine the toxic nature of Green S in rats. Wistar male and female rats were treated with Green S in the concentration of 0, 250, 500 and 1500 mg/kg/day orally in diet for 2 weeks. The animals were observed for clinical signs, mortality, body weight and food intake, hematology, clinical chemistry, urinalysis, gross and histopathological changes. No effects were observed in hematology of treated rats. Green staining of fur, extremities and faeces in all treated rats were observed. Higher levels of urinary protein and in dilution test, Specific gravity and Cell excretion were significantly decreased and urine volume was increased in 1500 mg/kg/day treated male rats and urine volume was decreased in female rat. In addition, Green colouring of gastro-intestinal tract were observed in all the treated animals and Increases in the numbers of prominent lymph nodes of the gastro-intestinal tract were observed in female rats treated with 1500 mg/kg/day as compared to control. Therefore, No Observed Adverse Effect level (NOAEL) was considered to be 500 mg/kg/day when Wistar male and female rats were treated with Green S for 2 weeks.
In another short-term repeated dose toxicity: oral study was performed for read across substance which share similar structure by Neil A. Et al.( Fundamental And Applied Toxicology,1985) for N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9). Combined repeated dose & carcinogenicity study was performed to determine the chronic nature of gentian violet. The study was performed using 720 male and 720 female B6C3F1 mice for 12, 18, and 24 months of continuous dosing. The test chemical was mixed with feed and given by oral gavage route at dose levels of 0, 10, 300 or 600 ppm (0, 75-100, 225-250, 450-475 mg/Kg bw/week for males and 0, 100, 250-275 or 500 mg/Kg bw/week for females). The animals were observed for Clinical signs, body weight changes, food consumption, clinical chemistry and were subjected to gross and histopathology. There was no effect on food consumption or body weight gain; however, a dose effect was noted for mortality rates. Mortality in the controls of both sexes was less than 15% at 24 months, but was approximately 64% in the females and 23% in the males given the high dose of 450-475 mg/Kg bw/week in males and 500 mg/Kg bw/week in females. Females appeared to be more susceptible than males. A positive dose response for hepatocellular carcinoma was noted in males at 24 months and in females at 18 and 24 months. Statistical tests for dose-related trends with respect to (1) mortality due to liver neoplasms, (2) prevalence of liver neoplasms, and (3) time to onset of liver neoplasms showed positive trends in both males and females.
Based on the data available for the target chemical and its prediction, N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9) does not exhibit toxic nature upon repeated exposure by oral route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
Repeated inhalation study:
According to Annex IX of the REACH regulation, testing by the inhalation route is appropriate only if exposure of humans via inhalation is likely. Taking into account the low vapour pressure of the substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9), which is reported as 2.41E-013 Pa at 25°C. Thus, exposure to inhalable dust, mist and vapour of the chemical 1-hydroxybenzotriazole is highly unlikely. Therefore this study is considered for waiver.
Repeated dermal study
The acute toxicity value forN-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9 (as provided in section 7.2.3) is 6875 mg/kg bwmg/kg body weight. The substance was also found to be not irrtating to skin. Also, given the use of the chemical as dye compound or in printing; repeated exposure by the dermal route is unlikely. Thus, it is expected thatN-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..shall not exhibit 28 day repeated dose toxicity by the dermal route. In addition, there is no dermal absorption data as well as no data available that suggests thatN-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..shall exhibit repeated dose toxicity by the dermal route. Hence this end point was considered for waiver.
Based on the data available for the target chemical and its prediction, N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1-ylidene)-N-meth..(84434-47-9) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the above annotation for the target chemical. N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl ] methylene}cyclohexa -2,5-dien-1- ylidene)- N- meth..(84434-47-9) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
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