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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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: Predicted 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):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 25 to 50 mg/L asd CaCO3
- Test temperature:
- 20°C +/- 1°C
- pH:
- 7.6 to 7.9
- Salinity:
- 22%
- Nominal and measured concentrations:
- Estimated
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 0.54 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Other details not known
- Details on results:
- The EC50 was 0.54 mg/l.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of test organism the EC50 value was estimated to be 0.54 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 daphnia magna for 48 hrs.
- 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 six closest read across substances, toxicity on daphnia magna was 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 intoxication of test organism the EC50 value was estimated to be 0.54 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 daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) is considered to be toxic to aquatic environment and classified as aquatic acute 1 category as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 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 "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
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 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 >> Quinolone Derivatives OR Radical OR Radical >> Radical
mechanism by ROS formation OR Radical >> Radical mechanism by ROS
formation >> Five-Membered Aromatic Nitroheterocycles OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Conjugated Nitro Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers 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 >> Conjugated Nitro
Compounds OR SN2 OR SN2 >> Alkylation OR SN2 >> Alkylation >>
Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Quinoline
Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at
an activated carbon atom >> Quinoline Derivatives OR SN2 >> SN2 at
sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers 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 >>
Sulfonylureas 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 Schiff base formers OR Schiff base formers >> Direct Acting
Schiff Base Formers OR Schiff base formers >> Direct Acting Schiff Base
Formers >> Mono aldehydes OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation >> Primary 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 >> Acylation involving
an activated (glucuronidated) carboxamide group OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group >>
Carboxylic Acid Amides OR Acylation >> Acylation involving an activated
(glucuronidated) sulfonamide group OR Acylation >> Acylation involving
an activated (glucuronidated) sulfonamide group >> Arenesulfonamides OR
Acylation >> Direct acylation involving a leaving group OR Acylation >>
Direct acylation involving a leaving group >> Carbamates OR Acylation
>> Direct acylation involving a leaving group >> Carboxylic Acid Amides
OR Acylation >> Direct acylation involving a leaving group >> N-Carbonyl
heteroaryl amines OR Acylation >> Direct acylation involving a leaving
group >> N-Carbonylsulfonamides OR Acylation >> Ester aminolysis OR
Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis
or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Carbamates
OR AN2 OR AN2 >> Michael-type addition to quinoid structures OR AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR
AN2 >> Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides 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 by Protein binding by OASIS v1.4
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
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 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 11 - Trans.Metals Cu,Ag,Au OR Group 13 -
Metalloids B OR Group 15 - Metalloids As,Sb OR Group 16 - Selennm Se OR
Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl
OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At OR Group 17
- Halogens I OR Group 7 - Trans.Metals Mn,Tc,Re 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=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
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 by Organic
Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon OR Alkane, branched with tertiary carbon by Organic Functional
groups
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 4.61
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.37
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 six closest read across substances, toxicity on daphnia magna was 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 intoxication of test organism the EC50 value was estimated to be 0.54 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 daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) is considered to be toxic to aquatic environment and classified as aquatic acute 1 category as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 0.54 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 mobility of daphnia magna. The studies are as mentioned below:
In the first predicted weight of evidence report from OECD QSAR toolbox 3.4, 2018 toxicity was measured. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna was 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 intoxication of test organism the EC50 value was estimated to be 0.54 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 daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdate silicates (68647-35-8) is considered to be toxic to aquatic environment and classified as aquatic acute 1 category as per the criteria mentioned in CLP regulation.
Further first predicted study was supported by the second experimental study for read across (83803-79-6) chemical from ABITEC lab. Determination of the inhibition of the mobility of daphnids was carried out with the substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien- 1-ylidene)-N-methylmethanaminium acetate according to OECD Guideline 202. The test substance was tested at the concentrations 0, 0.006, 0.012, 0.025, 0.050, 0.100 mg/l. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N- methylmethanaminium acetate, in Daphnia magna was determined to be 0.037 mg/L for immobilisation effects. This value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic acute 1 as per the CLP criteria.
Similarly in the third weight of evidence study for the read across chemical (6358-36-7) (from ABITEC lab report 2017) toxicity was conducted on daphnia to determine the toxic nature of chemical. Determination of the inhibition of the mobility of daphnids was carried out with the substance 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride according to OECD Guideline 202. The test substance was tested at the concentrations 0, 0.01, 0.02, 0.04, 0.08, 0.16 and 0.32 mg/L. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride, in Daphnia magna was determined to be 0.016 mg/L for immobilisation effects. This value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as Aquatic acute category 1 as per the CLP criteria.
Thus based on the above data sources for target chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (68647-35-8) from various experimental studies and predicted studies from QSAR, ABITEC report 2017, it was summarized that the chemical was toxic to aquatic invertebrates and thus can be classified as aquatic acute category 1 as per the CLP criteria.
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