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EC number: 208-953-6 | CAS number: 548-62-9
- 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
Acute oral toxicity
LD50 was estimated to be 711mg/kg bw, when male Fischer 344 rat were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) orally.
Acute inhalation toxicity
Gentian violet has a very low vapor pressure (2.57 X 10-12 Pa), so the potential for the generation of inhalable vapours is very low, also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver
Acute dermal toxicity
LD50 was estimated to be 6869.69mg/kg bw, when male and female New Zealand White rabbits were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) by dermal application.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name of test material (as cited in study report): Crystal violet
- IUPAC name: N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride
- Molecular formula : C25H30N3.Cl
Molecular weight : 407.986 g/mol
- Smiles notation: C(\c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)=C1\C=C\C(=[N+](/C)C)C=C1.[ClH-]
- InChl:1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid - Species:
- rat
- Strain:
- Fischer 344
- Sex:
- male
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 711 mg/kg bw
- No. of animals per sex per dose:
- 3
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male
- Dose descriptor:
- LD50
- Effect level:
- 711 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 711mg/kg bw, when male Fischer 344 rat were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) orally.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride.LD50 was estimated to be 711 mg/kg bw, when male Fischer 344 rat were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and "l" )
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and "q" )
and ("r"
and (
not "s")
)
)
and ("t"
and "u" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene OR Ammonium salt OR
Aromatic amine OR Aryl by Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as 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 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 Cation 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 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, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Weak
binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 17 - Halogens Cl AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "i"
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 - Oxygen O OR Group 16 - Sulfur S OR Group 17 - Halogens
Br OR Group 8 - Trans.Metals Fe,Ru,Os by Chemical elements
Domain
logical expression index: "j"
Similarity
boundary:Target:
CN(C)c1ccc(C(=C2C=CC(=N{+}(C)(C).Cl{-})C=C2)c2ccc(N(C)C)cc2)cc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Overlapping groups by Organic Functional groups
(nested) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Overlapping groups by Organic Functional groups
(nested) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Overlapping groups by Organic Functional groups
(nested) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic mono- and dialkylamine
by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Basic [0,10) AND No pKa value by
Ionization at pH = 9
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Basic [80,90) OR Basic [90,100]
OR No pKb value by Ionization at pH = 9
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.285
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.99
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 711 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because exposure of humans via inhalation is not likely taking into account the vapour pressure of the substance and/or the possibility of exposure to aerosols, particles or droplets of an inhalable size
Reference
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Quality of whole database:
- Waiver
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- yes
- Specific details on test material used for the study:
- Name of test material (as cited in study report): Crystal violet
- IUPAC name: N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride
- Molecular formula : C25H30N3.Cl
Molecular weight : 407.986 g/mol
- Smiles notation: C(\c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)=C1\C=C\C(=[N+](/C)C)C=C1.[ClH-]
- InChl:1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- No data available
- Duration of exposure:
- No data available
- Doses:
- 6869.69 mg/kg bw
- No. of animals per sex per dose:
- Total:10
male:5
female:5 - Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 6 869.69 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 6869.69mg/kg bw, when male and female New Zealand White rabbits were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) by dermal application.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimatedN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) .The LD50 was estimated to be 6869.69 mg/kg bw when male and female New Zealand White rabbits were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) by dermal application.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 7 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 "p" )
and "q" )
and "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 Alkene OR Ammonium salt OR
Aromatic amine OR Aryl by Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as 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 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 Cation 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 Michael
addition OR Michael addition >> Quinone type compounds OR Michael
addition >> Quinone type compounds >> Quinone methides OR Radical 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 metabolic nitrenium ion formation OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN2 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 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, MW>500 OR Non
binder, non cyclic structure OR Weak binder, NH2 group 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 OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as 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 >> alpha,beta-Carbonyl compounds
with polarized double bonds OR Michael Addition >> Polarised Alkenes OR
Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl
pyridines, pyrazines, pyrimidines or triazines 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: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS
generation and direct attack of hydroxyl radical to the C8 position of
nucleoside base OR Radical mechanism >> ROS generation and direct attack
of hydroxyl radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated
heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic
amines) >> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >>
Direct attack of arylnitrenium cation to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR SR reaction
(peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 17 - Halogens Cl AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "n"
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 - Oxygen O by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "p"
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 Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Multi Cyclic Hydrocarbons by
rtER Expert System ver.1 - USEPA
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.382
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.99
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 869.69 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Additional information
Acute oral toxicity
In different studies,N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats forN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 ).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride.LD50 was estimated to be 711 mg/kg bw, when male Fischer 344 rat were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )orally.
Based on the QSAR prediction done using the Danish (Q)SAR Database, the LD50 was estimated to be 440mg/kg bw on rat for substance N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9).
Also it is further supported by experimental study given byU.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017).Acute oral toxicity study was done in rats using basic violet 3 (548-62-9) 50% mortality was observed at dose 420mg/kg bw. Hence LD50 was considered to be 420mg/kg body weight.When rats was treated with basic violet 3 (548-62-9) orally.
Also it is further supported by experimental study given by Catherine Diamante et.al.(International Journal of Toxicology 28(Suppl 3) 193S-204S, 2010),Acute oral toxicity study was done in 24 adult rats using basic violet 3 (548-62-9).The 1% or 2% solution of test material was prepared in water and given by oral gavage route.50% mortality was observed at dose 650 mg/kg bw.HenceLD50 was considered to be 650 mg/kg body weight. When rats was treated with basic violet 3 (548-62-9)orally.
Also it is further supported by experimental study given inU.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017).on structurally similar read across substanceAuramine hydrochloride (2465-27-2),Acute oral toxicity study was done in mouse using Auramine hydrochloride (2465-27-2). 50% mortality was observed at dose 420mg/kg bw. Hence LD50 was considered to be 480mg/kg body weight.When rats were treated with Auramine hydrochloride (2465-27-2) orally.
Thus, based on the above studies and predictions onN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )and its read across substances, it can be concluded that LD50 value is 711 mg/kg bw. Thus, comparing this value with the criteria of CLPN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )can be classified as “Category IV”for acute oral toxicity.
Acute inhalation toxicity
Gentian violet has a very low vapor pressure (2.57 X 10-12 Pa), so the potential for the generation of inhalable vapours is very low, also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver
Acute dermal toxicity
In different studies,N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits forN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 ).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimatedN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) .The LD50 was estimated to be 6869.69 mg/kg bw when male and female New Zealand White rabbits were exposed with N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9) by dermal application.
Also it is further supported by experimental study givenby U.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017)on structurally similar read across substanceNaphtha (petroleum), catalytic reformed (68955-35-1) , Acute dermal toxicity study was done in 4 male and 4 female New Zealand White rabbits using test material Naphtha (petroleum), catalytic reformed (68955-35-1).The skins of two male and two female animals were abraded before application. No mortality observed at dose 2000mg/kg. Clinical signs like moderate to severe skin irritation were observed in treated rabbits. Necroscopy revealed thickened and crusted skin on test areas and red focii on the cortex of one rabbit kidney.HenceLD50 was considered to be>2000mg/kg body weight.When rabbits were treated with Naphtha (petroleum), catalytic reformed (68955-35-1) by dermal application.
Also it is further supported by experimental study givenby U.S .National library of medicine (ChemID plusA TOXNET DATABASE.2017)on structurally similar read across substanceNaphtha (petroleum), light catalytic reformed (64741 -63 -5) , Acute dermal toxicity study was done in 4 male and 4 female New Zealand White rabbits using test material Naphtha (petroleum), light catalytic reformed (64741 -63 -5).The skins of two male and two female animals were abraded before application. No mortality observed at dose 2000mg/kg. Clinical signs like moderate to severe skin irritation were observed in treated rabbits. Necroscopy revealed thickened and crusted skin on test areas and red focii on the cortex of one rabbit kidney.HenceLD50 was considered to be >2000mg/kg body weight.When rabbits were treated with Naphtha (petroleum), light catalytic reformed (64741 -63 -5) by dermal application.
Thus, based on the above studies and predictions onN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )and its read across substances, it can be concluded that LD50 value is 6869.69mg/kg bw. Thus, comparing this value with the criteria of CLPN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )can be “Not classified” for acute dermal toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLPN-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride (548-62-9 )can be classified as “Category IV” for acute oral toxicity and “Not classified” for acute dermal toxicity.
Acute inhalation toxicity
Gentian violet has a very low vapor pressure (2.57 X 10-12 Pa), so the potential for the generation of inhalable vapours is very low, also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver
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