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EC number: 211-189-6 | CAS number: 632-99-5
- 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
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:
- 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 OECD QSAR Toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride
- Common name: Fuschine
- Molecular formula: C20H19N3.HCl
- Molecular weight: 337.852
- Smiles notation: C(\c1cc(c(N)cc1)C)(c1ccc(N)cc1)=C1/C=CC(=N)C=C1.Cl
- InChl: 1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;
- Substance type: Organic
- Physical state: Solid
- 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
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 450.02 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride on Pseudokirchneriella subcapitata in a 72 hour study was estimated to be 450 mg/L on the basis of effects on growth rate.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (CAS no. 632 -99 -5). EC50 value was estimated to be 450 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance (4 -(4 -aminophenyl)(4 -iminocyclo hexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
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" or "e" )
and "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "o" )
and "p" )
and "q" )
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) AND
Dianilines AND Not categorized AND Triarylmethane Pigments/Dyes with
Non-solubilizing Groups by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene OR Allyl OR Aniline OR
Aryl OR Dianilines OR Ketimine OR No functional group found by Organic
Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkene OR Allyl OR Dianilines OR
Ketimine OR No functional group found OR Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "d"
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 Aromatic Carbon [C] OR No
functional group found OR Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine OR Aromatic compound OR No
functional group found OR Primary amine OR Primary aromatic amine by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found AND Non-specific
AND Non-specific >> Incorporation into DNA/RNA, due to structural
analogy with nucleoside bases AND Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases >> Specific
Imine and Thione Derivatives AND Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Specific Imine and Thione Derivatives
AND SN1 AND SN1 >> Nucleophilic substitution on diazonium ions AND SN1
>> Nucleophilic substitution on diazonium ions >> Specific Imine and
Thione Derivatives by DNA binding by OASIS v.1.3 ONLY
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 >> Primary
aromatic amine by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as 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 >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated ketones by DNA
binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
AND Strong binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Michael Addition OR Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> Cyanoalkenes OR Nucleophilic
addition OR Nucleophilic addition >> Addition to carbon-hetero double
bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds
>> Ketones by Protein binding by OASIS v1.3
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"
Referential
boundary: The
target chemical should be classified as Phenols and Anilines AND
Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Aniline AND
Aryl AND Dianilines AND Ketimine AND No functional group found by
Organic Functional groups ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
No functional group found AND Primary amine AND Primary aromatic amine
by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.93
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.23
Description of key information
Using the OECD QSAR toolbox version 3.3 (2017) with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (CAS no. 632 -99 -5). EC50 value was estimated to be 450 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance (4 -(4 -aminophenyl)(4 -iminocyclo hexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 450 mg/L
Additional information
Various predicted data for the target chemical (4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (CAS No. 632-99-5) and various supporting weight of evidence studies for its closest read across substances with logKow as the primary descriptorwere reviewed to summarize the following information:
Short term toxicity on aquatic algae and cyanobacteria of target chemical(4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (CAS No. 632-99-5) is predicted using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances (2017). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 450 mg/l for Pseudokirchneriella subcapitata for 72 hr duration.Based on this value it can be concluded that the substance (4 -(4 -aminophenyl)(4 -iminocyclo hexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In another prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2017), the short term toxicity on green algae was predicted for test substance3(4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride (CAS No. 632-99-5).On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 599 mg/l for green algae for 96 h duration.Based on this value, it can be concluded that the test chemical (4 -(4 -aminophenyl)(4 -iminocyclo hexa-2,5 -dienylidene)methyl)-2-methylaniline hydrochloride can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not classified as per the CLP classification criteria.
In a weight of evidencestudy from secondary source (OECD SIDS, 2014 and High Production Volume (HPV) Challenge Program; 2017) of the read across chemical 1-Octadecene (CAS no. 112-88-9), short term toxicity to Selenastrum capricornutum study was carried out for 96 hrs. The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test).The study was based on the effects of the read across compound1-Octadecene(CAS no. 112-88-9) on Selenastrum capricornutum in a static fresh water system at a temperature range of 22 to 26°C and pH of 7.4 to 7.7, respectively. Test chemical concentration used for the study were1.0, 2.2, 4.6, 10, 22, 46, 100, 220, 460 and 1000 mg/L (nominal concentrations), respectively. Analar Acetone was used as a vehicle for the study. Selenastrum capricornutum ATCC 22662 was used as a test organism for the study obtained from the axenic laboratory culture derived from a strain obtained from the American Type Culture Collection (Maryland, USA).Sixteen Erlenmeyer flasks containing 50 ml of culture medium were prepared. The remaining six flasks received no 1-Octadecene, however, acetone concentrations in all flasks (including the controls) were adjusted to 0.1 mg/L. Each flask was inoculated with S. capricornutum to an initial concentration of 500 cells/ml. Flasks were incubated at 100 cycles/min under constant illumination (approximately 3000 lux). Tests temperatures ranged from 22-26°C and pH of test solutions ranged from 7.4-7.7 s.u. None of the concentrations of the test chemical tested caused a reduction in cell number at day 4 compared to the mean cell number at day 4 in the controls. Therefore, the 96 hr NOEC and EC50 value was determined to be 1000 and >1000 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 1-Octadecene can be considered as non-toxic to aquatic organism and thus cannot be classified as hazardous as per the CLP classification criteria.
For the read across chemical 1-Hexene(CAS no. 592-41-6), short term toxicity to green algae study was carried out for 96 hrs (OECD SIDS, 2001). The study was based on the effects of the read across compound 1-Hexene on green algae in a static fresh water system. The 96 hr EC50 value was determined to be 22 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance1-Hexene can be considered as toxic to aquatic organisms. Since the test chemical 1 -Hexene is readily biodegradable in nature, chemical 1 -Hexene can be considered as non-toxic to aquatic organism and thus cannot be classified as hazardous as per the CLP classification criteria.
Thus, based on the overall reported results for target chemical(4-(4-aminophenyl)(4-iminocyclohexa-2,5-dienylidene)methyl)-2-methylaniline hydrochloride(OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (fromsecondary source),it can be concluded that the test substance (4 -(4 -aminophenyl)(4 -iminocyclohexa-2,5 -dienylidene)methyl)-2 -methylaniline hydrochloride can be considered as non-toxic to aquatic environment and can be considered to be notclassified as per the CLP classification criteria.
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