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EC number: 282-846-2 | CAS number: 84434-47-9
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate
- Molecular formula: C24 H28 N3.C2 H3 O2
- Molecular weight: 417.5499 g/mol
- Smiles notation: CC(=O)[O-].CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
- InChl : 1S/C24H27N3.C2H4O2/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5;1-2(3)4/h6-17H,1-5H3;1H3,(H,3,4)
- Substance type: Organic
- Physical state: liquid - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Reference substance (positive control):
- not specified
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 0.505 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on aquatic invertebrates was predicted for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9). EC50 value was estimated to be 0.505 mg/l for Daphnia magna for 48 hrs duration. Thus, based on the EC50 value, it can be concluded that the substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9) can be considered as toxic to aquatic organisms and can be classified in aquatic acute 1 category as per the CLP regulations.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the four closest read across substances, the short term toxicity on aquatic invertebrates was predicted for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9). EC50 value was estimated to be 0.505 mg/l for Daphnia magna for 48 hrs duration. Thus, based on the EC50 value, it can be concluded that the substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9) can be considered as toxic to aquatic organisms and can be classified in aquatic acute 1 category as per the CLP regulations.
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 "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acetoxy OR Alkene OR Ammonium
salt OR Aromatic amine OR Aryl OR Carboxylic acid by Organic Functional
groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acetoxy OR Alkene OR Ammonium
salt OR Aromatic amine OR Overlapping groups by Organic Functional
groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic
Nitrogen, one aromatic attach [-N] OR Amino, aliphatic attach [-N<] OR
Aromatic Carbon [C] OR Carbonyl, aliphatic attach [-C(=O)-] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amine OR Anion OR Aromatic
compound OR Carbonic acid derivative OR Carboxylic acid derivative OR
Carboxylic acid salt OR Cation OR Secondary amine OR Secondary mixed
amine (aryl, alkyl) OR Tertiary amine OR Tertiary mixed amine by Organic
functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "f"
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: "g"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines OR Alkoxy
Silanes OR Anilines (amino-meta) OR Anilines (Unhindered) OR Esters OR
Esters, Monothiophosphates OR Inorganic Compound OR Melamines OR Not
classified OR Quinones OR Salt OR SHOULD NOT BE PROFILED OR
Surfactants-Anionic OR Surfactants-Cationic OR Thiazolones (Iso-) OR
Triazines, Aliphatic OR Triazines, Aromatic OR Vinyl/Allyl Alcohols OR
Vinyl/Allyl Esters OR Vinyl/Allyl Ketones by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Aromatic amine [-NH2 or
-NH-] AND Aromatic-H AND -C=CH [alkenyl hydrogen] AND Methyl [-CH3]
AND Quaternary amine AND Tertiary amine by Biodegradation fragments
(BioWIN MITI)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aliphatic acid [-C(=O)-OH] OR
Aromatic acid [-C(=O)-OH] OR -CH2- [cyclic] OR -CH2- [linear] by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.72
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.53
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the four closest read across substances, the short term toxicity on aquatic invertebrates was predicted for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9). EC50 value was estimated to be 0.505 mg/l for Daphnia magna for 48 hrs duration. Thus, based on the EC50 value, it can be concluded that the substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino) phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9) can be considered as toxic to aquatic organisms and can be classified in aquatic acute 1 category as per the CLP regulations.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 0.505 mg/L
Additional information
Short term toxicity to aquatic invertebrates for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9) was summaries with predicted data for target and experimental study of structural and functional read across are summaries as follows:
In the first weight of evidence study using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the four closest read across substances, the short term toxicity on aquatic invertebrates was predicted for N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9). EC50 value was estimated to be 0.505 mg/l for Daphnia magna for 48 hrs duration. Thus, based on the EC50 value, it can be concluded that the substance N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9) can be considered as toxic to aquatic organisms and can be classified in aquatic acute 1 category as per the CLP regulations.
Study was carried out on the read across chemical (548-62-9), Intox report which was structurally similar to the target chemical. Acute Immobilisation test in Daphnia magna was performed in compliance with the OECD Guidelines for Testing of Chemicals, Section 2, No. 202, "Daphnia Sp., Acute Immobilisation Test" . N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride was tested for acute toxic effects on the swimming capabilities of Daphnia magna employing a static test procedure. In the main study, six groups of daphnids, each comprising 5 daphnids per replicate, were exposed to the test article at concentration levels of 0.025 mg, 0.05 mg, 0.1 mg, 0.2 mg, 0.4 mg and 0.8 mg/L. Observations were made for immobilisation at 24 hours and 48 hours of treatment. A concurrent blank control was also run simultaneously. Potassium Dichromate was employed as a positive control and tested at the concentration of 0.4 mg, 0.63 mg and 1 mg/L. The animals were observed for immobility after 24 hours and 48 hours of exposure. Those daphnids which were unable to swim within 15 seconds after gentle agitation of the test container were considered to be immobile. The rates of immobilisation observed at 24 hours were 0%, 0%, 0%, 10%, 25% and 75% at the test concentrations of 0.025 mg, 0.05 mg, 0.1 mg, 0.2 mg, 0.4 mg and 0.8 mg/L respectively. The rates of immobilisation observed at 48 hours were 0%, 0%, 10%, 25%, 55% and 85% at the test concentrations of 0.025 mg, 0.05 mg, 0.1 mg, 0.2 mg, 0.4 mg and 0.8 mg/L respectively. The Positive control, Potassium Dichromate induced immobilisation in 20%, 50% and 80% of the exposed daphnids at 24 hours and 25%, 65% and 100% immobilization at 48 hours at the concentrations of 0.4 mg, 0.63 mg and 1 mg/L respectively. No immobilisation was observed in blank control group. The acute immobilisation EC50value of N-(4-{bis[4-(dimethylamino) - phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride to Daphnia magna at 24 hour exposure period was determine to be 0.53 mg/L with fiducial limits between 0.41 to 0.69 mg/L at 95% confidence level. The acute immobilisation EC50 value of N-(4-{bis[4-(dimethylamino)phenyl] methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride to Daphnia magna at 48 hour exposure period was determine to be 0.35 mg/L with fiducial limits between 0.24 to 0.50 mg/L at 95% confidence level. On the basis of EC50 value obtained it can be concluded that the substance N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride is toxic to the aquatic environment and can be considered as "Aquatic Acute 1" as per CLP regulation.
Similarly in the third weight of evidence study for read across chemical N-(4 -{[4 -(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium chloride (569-64-2) from J-check, study was performed in daphnia magna for 48 hrs. After the experiment, the EC50 value for N-(4-{[4-(dimethylamino)phenyl](phenyl)methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride was determined to be 0.13 mg/l.
Another fourth weight of evidence study on read across diphenylarsinous cyanide (23525-22-6) from Ecotox database was performed in static salt water condition for 48 hrs in daphnia magna. 5 daphnia magna of <24 hrs were used. After 48 hrs, the EC 50 value for diphenylarsinous cyanide (23525-22-6) was determined to be 0.072 mg/l.
Based on the experimental studies of target and study of structural and functional read across, it was considered that N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene} cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (84434-47-9) was considered to be toxic to aquatic invertebrates and can be considered to be classified in aquatic acute 1 category as per the CLP regulations.
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