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EC number: 271-946-1 | CAS number: 68647-35-8 This substance is identified in the Colour Index by Colour Index Constitution Number, C.I. 42535:4.
- 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:
Acute oral toxicity dose (LD50) of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8) was predicted based on OECD QSAR toolbox 6007 mg/kg bw and different studies available on structurally similar read across substance Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (CAS no.: 3087-16-9) >2000 mg/kg bw. Both these studies concluded that the LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates cannot be classified for acute oral toxicity.
Acute Inhalation toxicity:
The acute inhalation toxicity study need not be conducted because exposure of humans via inhalation route is not likely taking into account due to the low vapour pressure of the substance Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ), which is reported as 2.70E-9 Pa; High melting point, which is reported as 355.3-358°C; Also considering the particle size distribution of the substance, the majority of the particles were found to be in the size of range 150 micrometer to 25 micrometer which is much larger size range compared to the inhalable particulate matter. Thus, exposure to inhalable dust, mist and vapour of the chemical Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates is highly unlikely. Therefore this study is considered for waiver.
Acute Dermal toxicity:
Acute Dermal toxicity dose (LD50) for Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ) was predicted based on OECD QSAR toolbox 9252 mg/kg bw and study available for the structurally similar read across substances [4-[[4-anilino-1-naphthyl][4-(dimethylamino) phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 83803-79-6) >2000 mg/kg bw and [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 84434-47-9) >2000 mg/kg bw. All these studies concluded that the LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates cannot be classified for acute dermal toxicity.
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 3.4 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates
SMILES:CCN(CC)c1ccc2c(c1)o{+}(.O{-}[Mo](=O)(=O)O{-}.o{+}1c3cc(N(CC)CC)ccc3c(-c3ccccc3C(=O)OCC)c3ccc(N(CC)CC)cc13)c1cc(N(CC)CC)ccc1c2-c1ccccc1C(=O)OCC_O[W](O)(=O)=O_OP(O)(O)=O - Species:
- rat
- Strain:
- other: Tif RAIf
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- not specified
- Doses:
- 6007 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 6 007 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 6007 mg/kg bw, when 5 male and female Tif RAIf rats were treated with Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8) via oral gavage route.
- Executive summary:
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8). The LD50 was estimated to be 6007 mg/kg bw, when 5 male and female Tif RAIf rats were treated with Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates via oral gavage route.
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 (
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" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Phosphates, Inorganic by US-EPA
New Chemical Categories
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 >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) ester group AND
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters by Protein binding by OASIS v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Inorganic Compound by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Michael-type conjugate addition
to activated alkene derivatives OR AN2 >> Michael-type conjugate
addition to activated alkene derivatives >> Alpha-Beta Conjugated Alkene
Derivatives with Geminal Electron-Withdrawing Groups OR AN2 >>
Nucleophilic addition reaction with cycloisomerization OR AN2 >>
Nucleophilic addition reaction with cycloisomerization >> Hydrazine
Derivatives OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary
Aromatic Amines OR Non-covalent interaction >> DNA intercalation >>
Quinolone Derivatives OR Non-covalent interaction >> DNA intercalation
>> Quinones and Trihydroxybenzenes 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 by ROS formation OR Radical
>> Radical mechanism by ROS formation >> Five-Membered Aromatic
Nitroheterocycles OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Conjugated Nitro Compounds OR Radical >> Radical mechanism
via ROS formation (indirect) >> Coumarins OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via
ROS formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism
via ROS formation (indirect) >> p-Substituted Mononitrobenzenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones
and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> ROS formation after GSH depletion (indirect) OR Radical >> ROS
formation after GSH depletion (indirect) >> Haloalcohols OR SN1 OR SN1
>> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Acyclic Triazenes 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 >> Fused-Ring Primary Aromatic Amines
OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> N-Hydroxylamines OR
SN1 >> Nucleophilic attack after nitrenium ion formation >>
p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Conjugated Nitro Compounds OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> p-Substituted Mononitrobenzenes OR SN1 >>
Nucleophilic substitution after glutathione-induced nitrenium ion
formation OR SN1 >> Nucleophilic substitution after glutathione-induced
nitrenium ion formation >> C-Nitroso Compounds OR SN2 OR SN2 >>
Acylation OR SN2 >> Acylation >> N-Hydroxylamines OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Acylation involving a leaving group
after metabolic activation OR SN2 >> Acylation involving a leaving group
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2
>> Alkylation OR SN2 >> Alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Alkylation by
epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by
epoxide metabolically formed after E2 reaction >> Haloalcohols 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 cyclization OR SN2
>> Alkylation, direct acting epoxides and related after cyclization >>
Nitrogen and Sulfur Mustards OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Sulfonates and Sulfates OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Coumarins OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >>
Direct nucleophilic attack on diazonium cation OR SN2 >> Direct
nucleophilic attack on diazonium cation >> Hydrazine Derivatives OR SN2
>> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate
Esters OR SN2 >> Nucleophilic substitution at sp3 carbon atom after
thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at an activated carbon atom OR
SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2
>> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers by DNA binding by OASIS v.1.4
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 >>
Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Sulfonylureas OR Michael addition OR Michael addition >> P450 Mediated
Activation of Heterocyclic Ring Systems OR Michael addition >> P450
Mediated Activation of Heterocyclic Ring Systems >> Thiophenes-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 >> 5-alkoxyindoles OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Alkyl phenols 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 >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Schiff
base formers OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal >> Ethanolamines (including morpholine) OR Schiff base formers
>> Chemicals Activated by P450 to Glyoxal >> Ethylenediamines
(including piperazine) OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium
Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion
formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic
nitro OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated)
heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR
SN1 >> Nitrenium Ion formation >> Tertiary (unsaturated) heterocyclic
amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo
OR SN2 OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated
Epoxidation >> Thiophenes-SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2
>> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 AND Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, without OH or NH2
group OR Strong binder, OH group OR Weak binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) ester group AND
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters AND No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation >> Ester aminolysis or
thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated
aryl esters OR AN2 OR AN2 >> Michael-type addition to quinoid
structures OR AN2 >> Michael-type addition to quinoid structures >>
N-Substituted Aromatic Amines OR AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles
(hypothesized) OR AN2 >> Nucleophilic addition to pyridonimine tautomer
of aminopyridoindoles or aminopyridoimidazoles (hypothesized) >>
Heterocyclic Aromatic Amines OR Radical reactions OR Radical reactions
>> ROS Generation OR Radical reactions >> ROS Generation >> Sterically
Hindered Piperidine Derivatives OR Radical reactions >> ROS generation
and direct attack of hydroxyl radical to the C8 position of nucleoside
base OR Radical reactions >> 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 SN1 OR SN1 >> Carbenium ion formation
(enzymatic) OR SN1 >> Carbenium ion formation (enzymatic) >> Carbenium
ion OR SN2 OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2
Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters
OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl
and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution
on activated aryl and heteroaryl compounds >> Activated aryl and
heteroaryl compounds 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 by OASIS v1.4
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Alkaline Earth
OR Halogens OR Metalloids OR Metals OR Rare Earth OR Unknown chemical
element by Groups of elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCN(CC)c1ccc2c(c1)o{+}(.O{-}[Mo](=O)(=O)O{-}.o{+}1c3cc(N(CC)CC)ccc3c(-c3ccccc3C(=O)OCC)c3ccc(N(CC)CC)cc13)c1cc(N(CC)CC)ccc1c2-c1ccccc1C(=O)OCC_O[W](O)(=O)=O_OP(O)(O)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCN(CC)c1ccc2c(c1)o{+}(.O{-}[Mo](=O)(=O)O{-}.o{+}1c3cc(N(CC)CC)ccc3c(-c3ccccc3C(=O)OCC)c3ccc(N(CC)CC)cc13)c1cc(N(CC)CC)ccc1c2-c1ccccc1C(=O)OCC_O[W](O)(=O)=O_OP(O)(O)=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.22
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 11.8
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 007 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.4.
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- 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 predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates
SMILES:CCN(CC)c1ccc2c(c1)o{+}(.O{-}[Mo](=O)(=O)O{-}.o{+}1c3cc(N(CC)CC)ccc3c(-c3ccccc3C(=O)OCC)c3ccc(N(CC)CC)cc13)c1cc(N(CC)CC)ccc1c2-c1ccccc1C(=O)OCC_O[W](O)(=O)=O_OP(O)(O)=O - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- not specified
- Duration of exposure:
- 24 hours
- Doses:
- 9252 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:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 9 252 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% morttality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 9252 mg/kg bw, when 10 male and female New Zealand White rabbits were treated with Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8) for 24 hours by dermal application occlusively.
- Executive summary:
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8). The LD50 was estimated to be 9252 mg/kg bw, when 10 male and female New Zealand White rabbits were treated with Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates for 24 hours by dermal application occlusively.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Phosphates, Inorganic by US-EPA
New Chemical Categories
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 >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) ester group AND
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters by Protein binding by OASIS v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Inorganic Compound by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR Radical OR Radical >> Radical mechanism
via ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR SN1 OR SN1 >> Nucleophilic
attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> N-Hydroxylamines OR SN2 OR SN2 >> Acylation
OR SN2 >> Acylation >> N-Hydroxylamines by DNA binding by OASIS v.1.4
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 >>
Tertiary 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 SN1 >> Iminium Ion Formation OR
SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding
by OECD
Domain
logical expression index: "i"
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 AND Organophosphorus
compounds (1b) by DART scheme v.1.0
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Metal atoms were identified OR Metals
(1a) OR Non-steroid nucleus derived estrogen receptor (ER) and androgen
receptor (AR) OR Non-steroid nucleus derived estrogen receptor (ER) and
androgen receptor (AR) >> 4-alkylphenol-like derivatives (2b-3) OR
Toluene and small alkyl toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Alkaline Earth
OR Halogens OR Metalloids by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Aryl AND
Carboxylic acid ester AND Fused carbocyclic aromatic AND Fused
heterocyclic aromatic AND No functional group found AND Overlapping
groups by Organic Functional groups (nested)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Allyl by Organic Functional
groups (nested)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Anilines (Hepatotoxicity) Rank C
by Repeated dose (HESS)
Domain
logical expression index: "q"
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, olefinic attach [-C(=O)-] AND
Carbonyl, one aromatic attach [-C(=O)-] AND Ester, aliphatic attach
[-C(=O)O] AND Hydroxy, phosphorus attach [-OH] AND Miscellaneous sulfide
(=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Phosphine oxide
[O=P] by Organic functional groups (US EPA)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Disulfide [-SS-] by Organic
functional groups (US EPA)
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, olefinic attach [-C(=O)-] AND
Carbonyl, one aromatic attach [-C(=O)-] AND Ester, aliphatic attach
[-C(=O)O] AND Hydroxy, phosphorus attach [-OH] AND Miscellaneous sulfide
(=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Phosphine oxide
[O=P] by Organic functional groups (US EPA)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Hydroxy, oxygen attach [-OH] by
Organic functional groups (US EPA)
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.377
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 13.3
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 9 252 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.4.
Additional information
Acute oral toxicity:
In different studies, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates along with the study available on structurally similar read across substance Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (CAS no.: 3087-16-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8). The LD50 was estimated to be 6007 mg/kg bw, when 5 male and female Tif RAIf rats were treated with Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates via oral gavage route.
The above study is supported by Clode et al.(Food Chem. Toxic. Vol. 25, No. 12, pp. 969-975, 1987), FAO/WHO Expert Committee (INTERNATIONAL PROGRAMME ON CHEMICAL SAFETY, WHO FOOD ADDITIVES SERIES 6, 1975) and European Food Safety Authority (EFSA, Journal 2010; 8(11):1851), for the structurally similar read across substance Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (CAS no.: 3087-16-9). The acute oral toxicity study was conducted in rats at the concentration of 2000 mg/kg bw. No mortality was observed at 2000 mg/kg bw in rats. Therefore, LD50 was considered to be >2000 mg/kg bw, when rats were treated with Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt via oral route.
Thus, based on the above studies on Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ) and it’s read across substance, it can be concluded that LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates cannot be classified for acute oral toxicity.
Acute Inhalation toxicity:
The acute inhalation toxicity study need not be conducted because exposure of humans via inhalation route is not likely taking into account due to the low vapour pressure of the substance Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ), which is reported as 2.70E-9 Pa; High melting point, which is reported as 355.3-358°C; Also considering the particle size distribution of the substance, the majority of the particles were found to be in the size of range 150 micrometer to 25 micrometer which is much larger size range compared to the inhalable particulate matter. Thus, exposure to inhalable dust, mist and vapour of the chemical Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates is highly unlikely. Therefore this study is considered for waiver.
Acute Dermal toxicity:
In different studies, Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits and rats for Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates along with the study available on the structurally similar read across substances [4-[[4-anilino-1-naphthyl][4-(dimethylamino) phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 83803-79-6) and [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 84434-47-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no: 68647-35-8). The LD50 was estimated to be 9252 mg/kg bw, when 10 male and female New Zealand White rabbits were treated with Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates for 24 hours by dermal application occlusively.
This study is supported by Sustainability Support Services (Europe) AB (Study No. 19155, 2017)was designed and conducted to determine the acute dermal toxicity profile for the structurally similar read across substance [4-[[4-anilino-1-naphthyl][4-(dimethylamino) phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 83803-79-6) in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene] dimethylammonium acetate (CAS No. 83803-79-6), when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene] dimethylammonium acetate (CAS No. 83803-79-6) does not classify as an acute dermal toxicant. CLP Classification: “Not classified”.
The above study is further supported by Sustainability Support Services (Europe) AB (Study No. 19157, 2017)was designed and conducted to determine the acute dermal toxicity profile for the structurally similar read across substance [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 84434-47-9) in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl]methylene] cyclohexa-2,5-dien-1-ylidene] dimethylammonium acetate (CAS No. 84434-47-9), when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 84434-47-9) does not classify as an acute dermal toxicant. CLP Classification: “Not classified”.
Thus, based on the above studies on Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ) and it’s read across substance, it can be concluded that LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates cannot be classified for acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No. 68647-35-8 ) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw for acute oral and dermal toxicity. Thus, comparing this value with the criteria of CLP regulation, Benzenamine, 4-[(4-aminophenyl)(4 -imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates cannot be classified for acute oral and dermal toxicity.For Acute Inhalation toxicity wavier was added so, not possible to classify.
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