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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
The skin sensitization potential of N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was predicted to be non sensitizing to the skin of Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 version 3.3 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 3.3.
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- Not specified.
- 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:
- guinea pig
- Strain:
- Hartley
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available.
- Route:
- intradermal and epicutaneous
- Vehicle:
- unchanged (no vehicle)
- Concentration / amount:
- 100%
- Route:
- epicutaneous, occlusive
- Vehicle:
- unchanged (no vehicle)
- Concentration / amount:
- 100%
- No. of animals per dose:
- 15 per test group, 6 in control group
- Details on study design:
- No data available.
- Challenge controls:
- yes 6 in control group.
- Positive control substance(s):
- not specified
- Statistics:
- No data available.
- Reading:
- other: challenge
- Group:
- test chemical
- Dose level:
- 100%
- No. with + reactions:
- 0
- Total no. in group:
- 15
- Clinical observations:
- No skin sensitization effect were observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Not sensitizing.
- Conclusions:
- The skin sensitization potential of N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was predicted to be non sensitizing to the skin of Hartley guinea pig.
- Executive summary:
The skin sensitization potential of N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was predicted to be non sensitizing to the skin of Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 9 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 "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and (
not "u")
)
)
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acetoxy OR Alkene OR Ammonium
salt OR Aromatic amine OR Aryl OR Carboxylic acid by Organic Functional
groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acetoxy OR Alkene OR Ammonium
salt OR Aromatic amine OR Overlapping groups by Organic Functional
groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic
Nitrogen, one aromatic attach [-N] OR Amino, aliphatic attach [-N<] OR
Aromatic Carbon [C] OR Carbonyl, aliphatic attach [-C(=O)-] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amine OR Anion OR Aromatic
compound OR Carbonic acid derivative OR Carboxylic acid derivative OR
Carboxylic acid salt OR Cation OR Secondary amine OR Secondary mixed
amine (aryl, alkyl) OR Tertiary amine OR Tertiary mixed amine by Organic
functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >>
Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR Michael
addition OR Michael addition >> Quinone type compounds OR Michael
addition >> Quinone type compounds >> Quinone methides OR Radical OR
Radical >> Generation of reactive oxygen species OR Radical >>
Generation of reactive oxygen species >> Thiols OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines OR Radical >> ROS formation after GSH depletion OR Radical >> ROS
formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >>
Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic
attack after carbenium ion formation OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Specific Acetate Esters OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >>
Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at an activated
carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline
Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure by
Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
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 >> Acetates OR Acylation >> Direct Acylation
Involving a Leaving group >> Anhydrides OR Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - amides OR Michael addition >> Polarised Alkenes >>
Polarised alkene - esters OR Michael addition >> Polarised Alkenes >>
Polarised alkene - ketones OR Michael addition >> Polarised Alkenes >>
Polarised alkene - pyridines OR SN2 OR SN2 >> SN2 reaction at sp3 carbon
atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and
related chemicals by Protein binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Schiff base formation OR Schiff
base formation >> Benzoyl Schiff base formation OR Schiff base formation
>> Benzoyl Schiff base formation >> Benzoyl phosphine oxides OR SN2 OR
SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >>
Interchange reaction with sulphur containing compounds >> Thiols and
disulfide compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 14 - Metalloids Si,Ge OR Group 15 - Phosphorus
P OR Group 16 - Sulfur S OR Group 8 - Trans.Metals Fe,Ru,Os by Chemical
elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Amineptine (Hepatotoxicity) Alert OR Anilines (Hemolytic
anemia with methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank
C OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR
Chlorphentermine (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND
Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.75
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.54
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
In different studies, N-(4-{[4-(dimethylamino) phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction and studies are based on in vivo experiments in guinea pig for target chemical N-(4-{[4-(dimethylamino) phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9) and its structurally similar read across substances Basic violet 1 (CAS No:8007-87-3) and Basic violet 3(CAS No: 548-62-9). The predicted data using the OECD QSAR toolbox have also been compared with the experimental data of read acros.
The skin sensitization potential of N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. N-(4-{[4-(dimethylamino) phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(CAS No:84434-47-9)was predicted to be non-sensitizing to the skin of Hartley guinea pig.
The above results were further supported by experimental data conducted by JOE DINARDOet al.(j. Cosmet. Sci., 2007) on structurally similar read across substance Basic violet 1 (CAS No: 8007-87-3) and Basic violet 3(CAS No: 548-62-9) on guinea pigs. The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substances. Skin sensitization test for both the chemicals were conducted in guinea pig using modified Buehler and Klecak method for open Epicutaneous test. For the induction phase, the left flanks of 10 albino guinea pigs were shaved and the dye test material applied three times weekly (Monday, Wednesday Friday) for three consecutive weeks. Each animal received 0.1 ml of the dye test material over a 1.8-cm circular area. Following the induction period, the guinea pigs entered the challenge phase. The challenge phase began after a two-week rest period when the right flank of each guinea pig was shaved and exposed to three different dye test material concentration (10.0%,5.0%, and 2.5% of the induction concentration). Twenty-four hours after the last induction and challenge application, the animals were depilated to clearly observe dermal reactions. The test sites were graded for erythema and edema 24 and 48 hours post-application using a four-point ordinal scale (0 = no reaction, 1 -- slight reaction, 2 = moderate reaction, 3 = severe reaction. A positive reaction was defined as an erythema/edema value during the challenge phase of at least one skin grade higher than during the last induction phase. No erythema/edema was observed after 24 and 48 hours post-application. Hence both the chemicals Basic violet 1 (CAS No: 8007-87-3) and Basic violet 3(CAS No: 548-62-9) were considered as not sensitizing to the guinea pigs skin.
Thus based on the above predictions on N-(4-{[4-(dimethylamino) phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9) as well as its read across substances and applying weight of evidence, it can be concluded that N-(4-{[4-(dimethylamino) phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, N-(4-{[4-(dimethylamino) phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(84434-47-9)can be considered as not classified for skin sensitization effects.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, N-(4-{[4-(dimethylamino) phenyl][4-(methylamino)phenyl] methylene}cyclohexa-2,5-dien-1-ylidene) -N-methylmethanaminium acetate(84434-47-9)can be considered as not classified for skin sensitization effects.
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