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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The biodegradation test was carried out for 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate according to the OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)).
- GLP compliance:
- not specified
- 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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: micro-organisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.4
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not available
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The test chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate was predicted to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS no. 6035-94-5) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 0.40 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
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 "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and "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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Quinones OR Non-specific OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases OR Non-specific >> Incorporation into DNA/RNA,
due to structural analogy with nucleoside bases >> Specific Imine
and Thione Derivatives OR Radical OR Radical >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols OR Radical >> Radical mechanism by ROS formation OR Radical >>
Radical mechanism by ROS formation >> Polynitroarenes 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) >> 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 >> Radical
mechanism via ROS formation (indirect) >> Specific Imine and Thione
Derivatives OR Radical >> ROS formation after GSH depletion (indirect)
OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR SN1 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 >> 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 SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Polynitroarenes OR SN1 >> Nucleophilic
substitution on diazonium ions OR SN1 >> Nucleophilic substitution on
diazonium ions >> Specific Imine and Thione Derivatives OR SN2 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 days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 2) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 172
Da
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 371
Da
Description of key information
Biodegradability of 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS no. 6035-94-5) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 0.40 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the biodegradation in water of 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS No. 6035-94-5) in environment.
Biodegradability of 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS no. 6035-94-5) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 0.40 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate was estimated to be not readily biodegradable in water.
Similar estimated data from Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS no. 6035 -94 -5) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate is expected to be not readily biodegradable.
The predicted data is supported by the experimental study of structurally similar read across 2, 2'-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) ( CAS no. 81-11-8) from the J-check indicates that The test chemical 2, 2'-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) ( CAS no. 81-11-8) was subjected to biodegradation test by taking sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using two parameters BOD and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) test chemical showed 0% and 2 % biodegradation by BOD and HPLC parameters respectively so it is concluded that it is not readily biodegradable
Further it is supported by the experimental study for the structurally similar read across 3,3'-Sulphonyldianiline ( CAS no. 599 -61 -1) from the
J-check indicates that
The test chemical 3,3'-Sulphonyldianiline ( CAS no. 599 -61 -1) was subjected to biodegradation test by taking sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using three parameters BOD,TOC and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) test chemical showed 0%, 0% and 1 % biodegradation by BOD, TOC and HPLC parameters respectively so it is concluded that it is not readily biodegradable
On the basis of above results for target chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS No. 6035-94-5) (from EPI suite) and for its read across chemical (from J-CHeck 2017) it can be concluded that the chemical
Following different studies includes predicted data and experimental study for the target chemical and the structurally similar read across to conclude the biodegradation in water of 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS No. 6035-94-5) in environment.
Biodegradability of 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS no. 6035-94-5) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 0.40 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate was estimated to be not readily biodegradable in water.
Similar estimated data from Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS no. 6035 -94 -5) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate is expected to be not readily biodegradable.
The predicted data is supported by the experimental study of structurally similar read across 2, 2'-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) ( CAS no. 81-11-8) from the J-check indicates that The test chemical 2, 2'-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) ( CAS no. 81-11-8) was subjected to biodegradation test by taking sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using two parameters BOD and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) test chemical showed 0% and 2 % biodegradation by BOD and HPLC parameters respectively so it is concluded that it is not readily biodegradable
Further it is supported by the experimental study for the structurally similar read across 3,3'-Sulphonyldianiline ( CAS no. 599 -61 -1) from the
J-check indicates that
The test chemical 3,3'-Sulphonyldianiline ( CAS no. 599 -61 -1) was subjected to biodegradation test by taking sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using three parameters BOD,TOC and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) test chemical showed 0%, 0% and 1 % biodegradation by BOD, TOC and HPLC parameters respectively so it is concluded that it is not readily biodegradable
On the basis of above results for target chemical 4-amino-N-(4-aminophenyl)-N-(4-methylenecyclohexa-2,5-dien-1-ylidene)anilinium acetate (CAS No. 6035-94-5) (from EPI suite) and for its read across chemical (from J-CHeck 2017) it can be concluded that the chemical 4-a
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