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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 aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 24 ± 1°C
- pH:
- 7.1 - 8.0
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 0.404 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- growth rate
- Remarks on result:
- other: Other details not known
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the growth rate inhibition of Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) by the chemical Benzenamine,4-[(4-aminophenyl)(4-imino-2,5- cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates the EC50 was determine to be 0.404 mg/l.
- 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 Pseudokirchneriella subcapitata 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 growth inhibition of test organism the EC50 value was estimated to be 0.404 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 pseudokirchneriella subcapitata for 72 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 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(not
"r")) ) and("s"
and(not
"t")) ) and
"u") and
"v") and("w"
and "x") )
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 Non binder, MW>500 AND Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as Moderate binder, OH grooup by
Estrogen Receptor Binding
Domain
logical expression index: "g"
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: "h"
Referential
boundary:The
target chemical should be classified as Non binder, impaired OH or NH2
group by Estrogen Receptor Binding
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 Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "k"
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: "l"
Referential
boundary:The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr by Chemical elements
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 16 - Selennm Se OR Group
16 - Sulfur S OR Group 17 - Halogens Br by Chemical elements
Domain
logical expression index: "o"
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: "p"
Referential
boundary:The
target chemical should be classified as Group 17 - Halogens Cl by
Chemical elements
Domain
logical expression index: "q"
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: "r"
Referential
boundary:The
target chemical should be classified as Group 7 - Trans.Metals Mn,Tc,Re
by Chemical elements
Domain
logical expression index: "s"
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: "t"
Referential
boundary:The
target chemical should be classified as Group 12 - Trans.Metals Zn,Cd,Hg
by Chemical elements
Domain
logical expression index: "u"
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: "v"
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=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.73
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.13
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 Pseudokirchneriella subcapitata 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 growth inhibition of test organism the EC50 value was estimated to be 0.404 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 pseudokirchneriella subcapitata for 72 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
- EC50 for freshwater algae:
- 0.404 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 mortality of aquatic algae and cyanobacteria. 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 Pseudokirchneriella subcapitata 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 growth inhibition of test organism the EC50 value was estimated to be 0.404 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 pseudokirchneriella subcapitata for 72 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 (6358-36-7) chemical from ABITEC lab. Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride according to OECD Guideline 201. The stock solution (10 mg/L) was prepared by dissolving yellow powder in OECD growth medium. Test solutions of required concentration were prepared by mixing the stock solution of the test sample with OECD growth medium and inoculum culture and tested at the concentrations 0, 3, 6, 12, 24 and 50 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (EC50) for the test substance, 4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride, in Desmodesmus subspicatus was determined to be 0.13 mg/L. This value indicates that the substance is likely to be hazardous to aquatic algae and can be classified as Aquatic acute category 1 as per the CLP criteria.
Similarly in the third weight of evidence study for the read across chemical (2465-27-2) (from j-check 2017) toxicity was conducted on algae to determine the toxic nature of chemical. Short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the test compound 4,4'-carbonimidoylbis (N,N-dimethylaniline) hydrochloride (CAS no. 2465 -27 -2) on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 0.34 and 0.026 mg/l, respectively and on the basis of AUG, the 72 hr EC50 and NOEC value was determined to be 0.093 and 0.026 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride can be considered as toxic to aquatic organisms and thus can be considered to be classified in aquatic acute category 1 as per the CLP classification 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 and j-check, it was summarized that the chemical was toxic to aquatic algae and cyanobacteria and thus can be classified as aquatic acute category 1 as per the CLP criteria.
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