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EC number: 211-189-6 | CAS number: 632-99-5
- 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
LD50 was estimated to be 2884 mg/kg bw when Wistar female rats were orally exposed with (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride.
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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- IUPAC name:((4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride)
commen name : Basic violet 14
Molecular formula :C20H19N3.ClH
molecular weight: 337.8 g/mol
InChI:1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?
Smiles:C(\c1cc(c(N)cc1)C)(c1ccc(N)cc1)=C1/C=CC(=N)C=C1.Cl - Species:
- rat
- Strain:
- Wistar
- Sex:
- female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- other: sesame oil
- Details on oral exposure:
- not specified
- Doses:
- 2884 mg/kg bw
- No. of animals per sex per dose:
- 10
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 2 884 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 2884 mg/kg bw when Wistar female rats were orally exposed with (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride.
- 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 for (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride. The LD50 was estimated to be 2884 mg/kg bw when Wistar female rats were orally exposed with (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride.
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" or "e" )
and "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and "s" )
and "t" )
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) AND
Dianilines AND Not categorized AND Triarylmethane Pigments/Dyes with
Non-solubilizing Groups by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene OR Allyl OR Aniline OR
Aryl OR Dianilines OR Ketimine OR No functional group found by Organic
Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkene OR Allyl OR Dianilines OR
Ketimine OR No functional group found OR Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "d"
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 Aromatic Carbon [C] OR No
functional group found OR Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine OR Aromatic compound OR No
functional group found OR Primary amine OR Primary aromatic amine by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found AND Non-specific
AND Non-specific >> Incorporation into DNA/RNA, due to structural
analogy with nucleoside bases AND Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases >> Specific
Imine and Thione Derivatives AND Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Specific Imine and Thione Derivatives
AND SN1 AND SN1 >> Nucleophilic substitution on diazonium ions AND SN1
>> Nucleophilic substitution on diazonium ions >> Specific Imine and
Thione Derivatives by DNA binding by OASIS v.1.3 ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found AND SN1 AND SN1
>> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary
aromatic amine by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR
Michael addition >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >>
SN2 at an sp3 Carbon atom >> Phosphonic esters by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
AND Strong binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, without OH or NH2 group OR Weak binder, NH2 group by Estrogen
Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "l"
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 Exclusion rules not met AND Group All Melting Point > 200 C AND
Group CN Aqueous Solubility < 0.1 g/L AND Group CN Melting Point > 180 C
AND Group CN Molecular Weight > 290 g/mol AND Group CN Vapour Pressure <
0.001 Pa 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 Melting
Point > 200 C OR (!Undefined)Group C Surface Tension > 62 mN/m OR
(!Undefined)Group CN Melting Point > 180 C OR (!Undefined)Group CN
Vapour Pressure < 0.001 Pa OR Group All log Kow < -3.1 OR Group All log
Kow > 9 OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting
Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour
Pressure < 0.0001 Pa OR Group CHal log Kow > 4.5 OR Group CHal Melting
Point > 65 C OR Group CHal Molecular Weight > 280 g/mol by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic amines AND Inclusion
rules not met by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Organic silicon halides by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
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 OR Alkaline Earth
OR Metalloids OR Metals OR Rare Earth OR Transition Metals OR Unknown
chemical element by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Aniline AND
Aryl AND Dianilines AND Ketimine AND No functional group found by
Organic Functional groups ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
No functional group found AND Primary amine AND Primary aromatic amine
by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B by Repeated dose (HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as No alert found AND Primary
aromatic amine, hydroxyl amine and its derived esters by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as Inorganic chemical AND Not
covered by current version of the decision tree AND Not known precedent
reproductive and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Di-substituted hydrocarbons
(24a) OR Known precedent reproductive and developmental toxic potential
by DART scheme v.1.0
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.226
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.26
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 884 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride 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 for (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride along with the study available on structurally similar read across substance4,4'-(4-iminocyclohexa-2,5-dienylidenemethylene) dianiline hydrochloride (CAs no 569-61-9) andSulfur (CAS no 7704-34-9). 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 for (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride. The LD50 was estimated to be 2884 mg/kg bw when Wistar female rats were orally exposed with (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride.
In another experimental study given by European Commission (EC) - Scientific Committee on Cosmetology (SCC) (Commission of the European Communities, 1988), rat were treated with (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride at the concentration of 12000 mg/kg bw orally as a 40% suspension in carboxymethylcellulose.No mortality was observed at 12000 mg/kg bw in treated rats. Therefore, LD50 was considered to be > 12000 mg/kg when rats were treated with 4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride) orally.
Further supported by experimental study conducted by Sasaki et al (Mutation Research, Genetic Toxicology and Environmental Mutagenesis (1999), 444(1), 249-255), ddY male mice were treated with ((4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (Magenta) in the concentration of 2000 mg/kg bw orally by gavage and observed for 24 hours. 50% mortality observed was observed in treated mice at 2000 mg/kg bw. No gross pathological changes were observed in treated mice. No tumors and DNA damage was observed in treated mice. Therefore, LD50 was considered to be 2000 mg/kg bw ddY male mice were treated with ((4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (Magenta) orally by gavage.
The above mention study is mainly based on genotoxicity and animals were treated with Maximum tolerated dose set at about half the LD50. This means the animals treated with the dose which is half the LD50. Hence, considered as not toxic.
This is supported by experimental study given by U.S. National Library of Medicine (ChemIDplus, A TOXNET DATABASE, Lite Browse Advanced, 2017)on structurally similar read across substance4,4'-(4-iminocyclohexa-2,5-dienylidenemethylene) dianiline hydrochloride (CAs no 569-61-9),mousewere treated with 4,4'-(4-iminocyclohexa-2,5-dienylidenemethylene)dianiline hydrochloride at the concentration of5000 mg/kg. 50% morality was observed inmouseat5000 mg/kg. Hence,LD50 was considered to be5000mg/kg bw as 50% morality was observed, whenmousewas treated with 4,4'-(4-iminocyclohexa-2,5-dienylidenemethylene) dianiline hydrochloride orally.
Again this is supported byexperimental study given byEuropean Commission (IUCLID Dataset, European Commission – European Chemicals Bureau, 19 – FEB - 2000)on structurally similar read across substance Sulfur (CAS no 7704-34-9), male Wistar rats were treated with Sulfurat the concentration of0, 500, 1000, 2500 and 5000 mg/kg bw.The test substance (sulphur) was dissolved in aqueous emulsion and administered by oral gavage route. Animals were observed for clinical signs and mortality.No mortality was observed. Clinical signs noted such as breathing difficulties at doses of 1000, 2500 and 5000 mg/kg. Therefore,LD50 was considered to be> 5000 mg/kg bw,when male Wistar rats were treated withSulfurby oral gavage route.
Thus based on the above predictions and studies on (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride can be not classified for acute oral toxicity.
Justification for classification or non-classification
Based on the above predictions and studies on (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus comparing this value with the criteria of CLP regulation, (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride can be not classified for acute oral toxicity.
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