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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
Skin Irritation:
The dermal irritation potential of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor. The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated results, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor. The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated to be not irritating to the eyes of New Zealand White rabbits. Based on the estimated results, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- OECD QSAR toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Preparation of test site:
- clipped
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No skin irritation was observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated results, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be considered to be not irritating to skin.
- Executive summary:
The dermal irritation potential of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor. The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated results, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 (
not "p")
)
)
and "q" )
and "r" )
and "s" )
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and "ae" )
)
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 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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation 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 Radical OR Radical >> Generation
of ROS by glutathione depletion (indirect) OR Radical >> Generation of
ROS by glutathione depletion (indirect) >> Haloalkanes Containing
Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >>
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) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 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 >> 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 SN2 OR SN2
>> Acylation OR SN2 >> Acylation >> N-Hydroxylamines 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, 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 >> 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 after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives 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 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 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 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 No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals OR SNAr OR SNAr >> Nucleophilic aromatic
substitution OR SNAr >> Nucleophilic aromatic substitution >>
Halo-pyrimidines OR SNAr >> Nucleophilic aromatic substitution >>
Halo-triazines by Protein binding by OECD
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Esters including acrylic and
methacrylic esters by Skin irritation/corrosion Inclusion rules by BfR
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 by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 15 - Phosphorus P AND Group 16 - Oxygen O AND
Group 6 - Trans.Metals Cr,Mo,W by Chemical elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 11 - Trans.Metals Cu,Ag,Au
OR Group 16 - Sulfur S OR Group 4 - Trans.Metals Ti,Zr,Hf OR Group 5 -
Trans.Metals V,Nb,Ta OR Group 8 - Trans.Metals Fe,Ru,Os by Chemical
elements
Domain
logical expression index: "q"
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: "r"
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=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
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=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Phthalate esters (Testicular
toxicity) Rank C by Repeated dose (HESS)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Anilines (Hemolytic anemia with
methemoglobinemia) Rank A by Repeated dose (HESS)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Carbonic acid derivative AND Carboxylic acid derivative AND
Carboxylic acid ester AND Cation AND No functional group found AND
Phosphoric acid AND Phosphoric acid derivative AND Tertiary amine AND
Tertiary mixed amine by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Heterocyclic compound by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "z"
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: "aa"
Referential
boundary: The
target chemical should be classified as Melamine by Organic Functional
groups (nested)
Domain
logical expression index: "ab"
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: "ac"
Referential
boundary: The
target chemical should be classified as Precursors quinoid compounds by
Organic Functional groups (nested)
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.06
Domain
logical expression index: "ae"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.21
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- single application
- Observation period (in vivo):
- 72 hours
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No eye irritation was observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated to be not irritating to the eyes of New Zealand White rabbits. Based on the estimated results, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be considered to be not irritating to eyes.
- Executive summary:
The ocular irritation potential of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor. The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) was estimated to be not irritating to the eyes of New Zealand White rabbits. Based on the estimated results, Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and "ac" )
)
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 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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation 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 Radical OR Radical >> Generation
of ROS by glutathione depletion (indirect) OR Radical >> Generation of
ROS by glutathione depletion (indirect) >> Haloalkanes Containing
Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >>
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-Substituted Mononitrobenzenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 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 >> 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 >>
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 SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> N-Hydroxylamines 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, 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 >> 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 after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives 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 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 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 by
DNA binding by OECD
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Acylation >> Ester aminolysis OR
Acylation >> Ester aminolysis >> Amides OR AN2 OR AN2 >> Michael-type
addition to quinoid structures OR AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines OR AN2 >>
Michael-type addition to quinoid structures >> Substituted Phenols 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
Michael addition OR Michael addition >> Michael addition on polarised
Alkenes OR Michael addition >> Michael addition on polarised Alkenes >>
alpha,beta-Unsaturated oximes OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones 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 Schiff base formation OR Schiff
base formation >> Schiff base formation with carbonyl compounds OR
Schiff base formation >> Schiff base formation with carbonyl compounds
>> Aromatic carbonyl compounds 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: "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 OR Metals OR Rare Earth by Groups of elements
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 15 - Phosphorus P AND Group 16 - Oxygen O AND
Group 6 - Trans.Metals Cr,Mo,W by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 11 - Trans.Metals Cu,Ag,Au
OR Group 12 - Trans.Metals Zn,Cd,Hg OR Group 16 - Sulfur S OR Group 4 -
Trans.Metals Ti,Zr,Hf OR Group 5 - Trans.Metals V,Nb,Ta OR Group 7 -
Trans.Metals Mn,Tc,Re OR Group 8 - Trans.Metals Fe,Ru,Os by Chemical
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=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
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=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C OR Anilines (Hemolytic anemia with
methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C OR
Phthalate esters (Testicular toxicity) Rank C by Repeated dose (HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Exclusion rules not met AND Group All log Kow
> 9 AND Group All Melting Point > 200 C by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Exclusion rules not met AND Group All log Kow
> 9 AND Group All Melting Point > 200 C by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Group C Aqueous Solubility <
0.0001 g/L by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Parabens by rtER Expert System
ver.1 - USEPA
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) ester group OR
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters by Protein binding alerts for
Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.84
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.97
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits and rats for target chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) and its structurally similar read across substances[4-[[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS no.: 84434-47-9) and [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS no.: 83803-79-6).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) .The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) is estimated to be not irritating to skin of rabbits.
The above result was supported by two studies designed and conducted by Sustainability Support Services (Europe) AB, 2017 to determine the dermal reaction profile of read across chemicals [4-[[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS no.: 84434-47-9) and [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. These studies were performed as per OECD Guidelines 402 and complying to the GLP procedures. In both the studies, 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. The overall irritation score of the substance was obtained to be 0 and no erythema and edema (skin irritation) were observed at the end of 14 days observation period after patch removal. Hence, it was concluded that the substances [4-[[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS no.: 84434-47-9) and [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS no.: 83803-79-6)were non-Irritating to the skin of rats under the experimental conditions tested .
Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) is unable to cause skin irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye Irritation:
In different studies,the test chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) andits structurally similar read across substancesBasic Violet 1 (CAS no: 8004-87-3)and (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride {Basic Violet 14 (CAS No: 632-99-5)} .The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for test chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) .The chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) is estimated to be not irritating to eye of rabbits.
The Commission of the European Communities {Directorate-General Environment, Consumer Protection and Nuclear Safety- Commission of the European Communities- Brussels Luxembourg, 1988} conducted ocular irritation study on rabbits for read across substance Basic Violet 1 (CAS no: 8004-87-3). No eye ocular lesions were observed when the rabbits were tested at 0.1% aqueous solution of test substance. Hence the chemical Basic Violet 1 (CAS no: 8004-87-3) was considered to be not irritating to the rabbits’ eye.
The above results were further supported by the experimental study conducted by European Commission (EC) - Scientific Committee on Cosmetology (SCC) {Environment and Quality of Life - Reports (Seventh Series)- Basic violet 14 European Commission (EC) - Scientific Committee on Cosmetology (SCC) 1988} on rabbits for read across chemical (4-(4-aminophenyl)(4-imino -cyclohexa-2,5-dienylidene) methyl)-2-methylaniline hydrochloride {Basic Violet 14 (CAS No: 632-99-5)} . The chemical when applied on guinea pig eye at concentration of 0.1 ml, the treated rabbits showed no ocular reaction on the treated eye. Thus under the test condition, the chemical (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride) is considered as non-eye irritant.
Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) is unable to cause eye irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicates that the chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) is unlikely to cause skin and eye irritation. Hence Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No: 68647-35-8) can be classified under the category “Not Classified” for skin and eye as per CLP.
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