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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
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- 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:
- QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version 3.4.
- GLP compliance:
- not specified
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- other: IGC50
- Effect conc.:
- 5.857 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- other: Growth
- Remarks on result:
- other: Other details not known
- Details on results:
- The IGC50 was 5.85 mg/l.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the growth rate inhibition the IGC50 value was estimated to be 5.85 mg/l when Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) exposed to Tetrahymena pyriformis for 48hrs.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on microorganism Tetrahymena pyriformis predicted for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8). Based on the growth rate inhibition the IGC50 value was estimated to be 5.85 mg/l when Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) exposed to Tetrahymena pyriformis for 48hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: IGC50
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 (
not "p")
)
)
and "q" )
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
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 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >>
Alpha, Beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> Alpha, Beta-Unsaturated Aldehydes OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) 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 SN1 OR
SN1 >> Nucleophilic attack after nitrenium ion formation 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 >> p-Substituted
Mononitrobenzenes 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 >>
Benzylamines-Acylation OR 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 Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Hydroquinones OR Schiff base
formers OR Schiff base formers >> Chemicals Activated by P450 to
Mono-aldehydes OR Schiff base formers >> Chemicals Activated by P450 to
Mono-aldehydes >> Benzylamines-Schiff base 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 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 by
Estrogen Receptor Binding
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic-CH AND Aromatic-H AND Benzene AND -CH2- [linear] AND
Ester [-C(=O)-O-C] AND Methyl [-CH3] AND No alert found AND Number of
fused 6-carbon aromatic rings AND Tertiary amine by Bioaccumulation -
metabolism alerts
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Pyridine ring by Bioaccumulation
- metabolism alerts
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of 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=30%,
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=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Anilines (Hemolytic anemia with
methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C by
Repeated dose (HESS)
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as Alkoxy by Organic Functional
groups (nested)
Domain
logical expression index: "w"
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: "x"
Referential
boundary: The
target chemical should be classified as Alkyl arenes by Organic
Functional groups (nested)
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 4.28
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.93
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on microorganism Tetrahymena pyriformis predicted for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8). Based on the growth rate inhibition the IGC50 value was estimated to be 5.85 mg/l when Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) exposed to Tetrahymena pyriformis for 48hrs.
Key value for chemical safety assessment
- EC50 for microorganisms:
- 5.85 mg/L
Additional information
Based on the prediction data for the target chemical and experimental data for read across chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (68647-35-8) on the microorganisms. The studies are as mentioned below:
In the first predicted weight of evidence report from OECD QSAR toolbox 3.4, 2018 toxicity was measured for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (68647-35-8). Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on microorganism Tetrahymena pyriformis predicted for Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8). Based on the growth rate inhibition the IGC50 value was estimated to be 5.85 mg/l when Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) exposed to Tetrahymena pyriformis for 48hrs.
Further first predicted study was supported by the second experimental study for read across chemical Basic violet 1 (8004-87-3) from Chemosphere 2003. Determination of toxicity of methyl violet on the growth of 14 gram negative microorganisms. Inhibitory activity of test chemical (methyl violet) was determined by the traditional agar gel method. The conc. of test chemical used for the study was 0.6918 mg/l (1 µM). 14 different gram negative bact. were used for the study was Agrobacterium radiobacter, Agrobacterium tumefaciens, Bradyrhizobium japonicum, Escherichia coli, Erwinia atroseptica, Erwinia herbicola, Erwinia uredovora, Pseudomonas fluorescence, Pseudomonas phaseolicola, Pseudomonas syringae , Rhizobium trifolii, Xanthomonas malvacearum, Xanthomonas phaseoli and X. stewartii. These test organisms were taken from the collection of the Plant Protection Institute, Hungarian Academy of Sciences (Budapest, Hungary). The bacteria were maintained on Nutrient Agar (Oxoid CM3) completed with vitamins pyridoxine. HCl, thiamine. HCl, riboflavine and nicotinamide at 1, 10, 1 and 20 mg/l concentrations. Bacterial suspensions for screening were prepared by washing cells with sterile tap water containing 0.3% peptone from slants of 20 h old cultures grown at (21±1) °C. A layer of 5 mm depth of inoculated medium was dispensed into Petri dishes of 90 mm diameter. Filter paper discs of 5 mm diameter were impregnated with 1 µM solution of test compounds and placed centrally on the surface of the agar plate. Growth inhibition zones were measured after 24 h incubation at 21 ± 1 °C. After incubation colony diameters were determined and growth inhibition was calculated in percentage of dye free colony growth. Each determination was run in quadruplicate. Based on no effect on growth inhibition of gram negative test organisms, the NOEC value of methyl violet was determine to be 0.6918 mg/l for Erwinia herbicola and Pseudomonas syringae. Whereas the growth inhibition was observed on the other organisms so LOEC was 0.6918 mg/l for remaining 12 bacteria.
Similarly in the third weight of evidence study for the same read across chemical (8004-87-3) from Chemosphere 2003 toxicity was measured on the gram positive bacteria. Determination of toxicity of methyl violet on the growth of 8 gram positive microorganisms. Inhibitory activity of test chemical (methyl violet) was determined by the traditional agar gel method. The conc. of test chemical used for the study was 0.6918 mg/l (1 µM). 8 different gram positive bact. were used for the study- Gram – positive bacteria was Corynebacterium fascians, Corynebacterium flaccumfaciens, Corynebacterium michiganense, Corynebacterium oortii, Stapylococcus aureus, Micrococcus luteus, Bacillus subtilis and Bacillus thuringiensis Berliner subp. Kurstaki. These test organisms were taken from the collection of the Plant Protection Institute, Hungarian Academy of Sciences (Budapest, Hungary). The bacteria were maintained on Nutrient Agar (Oxoid CM3) completed with vitamins pyridoxine. HCl, thiamine. HCl, riboflavine and nicotinamide at 1, 10, 1 and 20 mg/l concentrations. Bacterial suspensions for screening were prepared by washing cells with sterile tap water containing 0.3% peptone from slants of 20 h old cultures grown at (21±1) °C. A layer of 5 mm depth of inoculated medium was dispensed into Petri dishes of 90 mm diameter. Filter paper discs of 5 mm diameter were impregnated with 1 µM solution of test compounds and placed centrally on the surface of the agar plate. Growth inhibition zones were measured after 24 h incubation at 21 ± 1 °C. After incubation colony diameters were determined and growth inhibition was calculated in percentage of dye free colony growth. Each determination was run in quadruplicate. Based on growth inhibition of gram positive test organisms, the LOEC value of methyl violet was determine to be 0.6918 mg/l.
Thus based on the toxicity data chemical was consider as toxic to microorganisms.
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