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EC number: 227-918-6 | CAS number: 6035-94-5
- 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
Acute oral toxicity:
The LD50 was estimated to be 3040 mg/kg bw, when Wistar male and female rats were orally exposed with Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5).
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 QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3,2017
- GLP compliance:
- not specified
- Test type:
- other: Estimated data
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- Common name: Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- Molecular formula: C21H21N3O2
- Molecular weight: 347.416 g/mol
- Smiles notation: N=C1C=C\C(C=C1)=C(\c1ccc(N)cc1)c1ccc(N)cc1.C(C)(=O)O
- InChl: 1S/C19H17N3.C2H4O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;1-2(3)4/h1-12,20H,21-22H2;1H3,(H,3,4)
- Substance type: Organic
-Physical state: solid - Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 3040 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Dose descriptor:
- LD50
- Effect level:
- 3 040 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was Observed
- Mortality:
- No data available
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 3040 mg/kg bw, when Wistar male and female rats were orally exposed with Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5).
- 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 Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5). The LD50 was estimated to be 3040 mg/kg bw when Wistar male and female rats were orally exposed with Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5).
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 (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) AND
Dianilines 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 >> Primary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Michael Addition AND Michael
Addition >> Quinoide type compounds AND Michael Addition >> Quinoide
type compounds >> Quinone methide(s)/imines; Quinoide oxime structure;
Nitroquinones, Naphthoquinone(s)/imines by Protein binding by OASIS v1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones 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 >> Amino Anthraquinones OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary
Aromatic Amines OR Non-covalent interaction >> DNA intercalation >>
Quinones 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) >> Amino Anthraquinones OR
Radical >> Radical mechanism via ROS formation (indirect) >> Conjugated
Nitro Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Diazenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups 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) >> Quinones 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) >> Quinoneimines
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 >> Specific Acetate Esters OR SN1 >> Nucleophilic attack
after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack
after diazonium or carbenium ion formation >> Nitroarenes with Other
Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic
Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after
metabolic 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 >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroarenes with Other Active Groups OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN2 OR SN2
>> Acylation OR SN2 >> Acylation >> Specific Acetate Esters 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 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom
>> Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >>
Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "i"
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, non cyclic structure OR Non binder, without OH or NH2 group OR
Very strong binder, OH group OR Weak binder, NH2 group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as 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 >> Activated
halo-benzenes by Protein binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.42
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.1
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 040 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
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, Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5) 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 Wistar male and female rats for Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5).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 Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5).LD50 was estimated to be 3040 mg/kg bw when male and female Wistar rats were exposed with Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5) orally.
In another experimental study conducted by U.S. National Library of Medicine (ChemIDplus TOXNET Database, 2017) for the structurally similar read across substance C.I. Basic Red 9 (569-61-9). Acute oral toxicity study was done in mouse using test material C.I. Basic Red 9 (569-61-9). 50% Mortality was observed at dose 5000 mg/kg bw.Hence,LD50 was considered to be 5000mg/kg body weight when Mouse was treated with C.I. Basic Red 9 (569-61-9) orally.
Also these results are further supported by the experimental study conducted by U.S. National Library of Medicine (ChemIDplus TOXNET Database, 2017) for the structurally similar read across substance 4,4'-diaminostilbene-2,2'-disulphonic acid(81-11-8). Acute oral toxicity study was done in guinea pig using test material 4,4'-diaminostilbene-2,2'-disulphonic acid(81-11-8). Mortality was observed at dose 47000 mg/kg bw. Renal Function Tests Depressed. Gross pathology was performed for Kidney, Ureter, And Bladder.Liver Function Tests Impaired.Hence,LD50 value was considered to be 47000mg/kg body weight when guinea pig were treated with4,4'-diaminostilbene-2,2'-disulphonic acid (81-11-8) orally.
Thus, based on the above studies and predictions Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5) and its read across substances, it can be concluded that LD50 value was 3040 mg/kg bw. Thus, comparing this value with the criteria of CLP Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5) can be “Not classified” for Acute Oral Toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate (6035-94-5) can be “Not classified” for Acute Oral Toxicity.
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