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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
Eye irritation
Administrative data
- Endpoint:
- eye irritation: in vivo
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- 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
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: not irritating; Estimation for Irritation / Corrosion for CAS 6035-94-5
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 017
- Bibliographic source:
- OECD QSAR toolbox v3.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- EC Number:
- 227-918-6
- EC Name:
- Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate
- Cas Number:
- 6035-94-5
- Molecular formula:
- C21H21N3O2
- IUPAC Name:
- 4-amino-N-(4-aminophenyl)-N-(4-methylidenecyclohexa-2,5-dien-1-ylidene)anilinium acetate
- Test material form:
- solid
- Details on test material:
- - 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
Constituent 1
- 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
Test animals / tissue source
- Species:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- No data available
Test system
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- Not specified
- Duration of treatment / exposure:
- 24 hrs
- Observation period (in vivo):
- 72 hrs
- Duration of post- treatment incubation (in vitro):
- No data Available
- Number of animals or in vitro replicates:
- No data Available
- Details on study design:
- No data Available
Results and discussion
In vivo
Results
- 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 signs of ocular changes were observed.
Any other information on results incl. tables
Estimation
method: Takes mode value from the 7 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 ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
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 Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "g"
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
Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Primary aromatic amine,hydroxyl
amine and its derived esters by in vitro mutagenicity (Ames test) alerts
by ISS
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Nitro-aromatic OR No alert found
by in vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor AND
Primary aromatic amine, hydroxyl amine and its derived esters by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as 1-phenoxy-benzene by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Allyl esters (Hepatotoxicity)
Rank A OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated
dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "p"
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 by Protein binding by OECD
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.078
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.1
Applicant's summary and conclusion
- Interpretation of results:
- other: not irritating
- Conclusions:
- Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was considered not irritating to rabbit eye
- Executive summary:
The ocular irritation potential of Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Bis(p-aminophenyl)-4-methylenecyclohexa-2,5-dienylideneammonium acetate was estimated to be not irritating to the eyes of rabbits.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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