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EC number: 208-953-6 | CAS number: 548-62-9
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 repoet has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: refer principle below
- Principles of method if other than guideline:
- Pridiction done using OECD QSAR tool box v.3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name (IUPAC): 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
- Name of test material (as cited in study report): Gentian Violet
- Molecular formula: C25H30ClN3
- Molecular weight: 407.986 g/mol
- Smiles notation): CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
- InChl : InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
- Substance type: organic
- Physical state: Solid - Radiolabelling:
- not specified
- Transformation products:
- not specified
- pH:
- 7
- Temp.:
- 50 °C
- DT50:
- 219.448 d
- Remarks on result:
- other: other details are not available
- Details on results:
- The pHs of 4, 7 and 9 at 50.0 °C stayed within a range of ± 0.02.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated was 291.447 days. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.
- Executive summary:
Half life of hydrolysis of test chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ( CAS no. 548 -62 -9) is predicted using OECD QSAR tool box v.3.3 using log kow as primary descriptor. The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated was 291.447 days at 50 deg. C. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.
Reference
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 ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene OR Ammonium salt OR
Aromatic amine OR Aryl by Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as 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 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 Cation 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 Not calculated by Hydrolysis
half-life (Ka, pH 7)(Hydrowin) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metalloids OR
Metals OR Transition Metals by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Tertiary amine AND Tertiary mixed amine by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 235
Da
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 596
Da
Description of key information
Half life of hydrolysis of test chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ( CAS no. 548 -62 -9) is predicted using OECD QSAR tool box v.3.3 using log kow as primary descriptor. The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated was 291.447 days at 50 deg. C. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 291.447 d
- at the temperature of:
- 50 °C
Additional information
Predicted data for target compound N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride( CAS no.548 -62 -9) from OECD QSAR tool box.v.3.3 and supporting study for its read across chemical were reviewed as follow.
Half life of hydrolysis of test chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride ( CAS no. 548 -62 -9) is predicted using OECD QSAR tool box v.3.3 using log kow as primary descriptor. The half life of Hydrolysis of chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride estimated was 291.447 days at 50 deg. C. By this value it is concluded that this test chemical is expected to show negligible hydrolysis.
In a supporting study from authoritative database ( Comptox chemistry Dashboard, 2017) the hydrolysis rate constant of read across chemical 4-[(4-dimethylaminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride estimated is 4.31e-11 cm3/mol/sec as this hydrolysis rate constant is very less this chemical shows negligible hydrolysis and it is also supported by data obtained from authoritative database ( HSDB) that this chemical lack hydrolyzable functional group and does not undergo hydrolysis.
By considering results of both studies it is concluded that the target chemical N-(4-{bis[4-(dimethylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride is shows negligible hydrolysis..
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