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EC number: 279-935-3 | CAS number: 82338-76-9
- 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
Endpoint summary
Administrative data
Description of key information
Prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene] cyclohexa-2,5-dien-1-ylidene] diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of 90 days . No significant alterations were noted at the dose level of 267.56mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) forBis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-is considered to be 267.56mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Link to relevant study records
- Endpoint:
- chronic toxicity: oral
- 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:
- Prediction is done using OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: AS mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name: Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)
Common Name: Pigment Blue 62
SMILES:CCNc1ccc(C(=C2C=CC(=N{+}(CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12
InChI:1S/2C33H39N3.6CN.2Cu.Fe/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;6*1-2;;;/h2*11-24H,6-10H2,1-5H3;;;;;;;;;/q;;;;;;;;2*+1;-4/p+2
Molecular Weight: 1296.445 g/mole
Molecular Formula: C33H40N3.1/2C6FeN6.Cu - Species:
- rat
- Strain:
- Crj: CD(SD)
- Details on species / strain selection:
- Not specified.
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- Not specified.
- Route of administration:
- oral: gavage
- Details on route of administration:
- Not specified.
- Vehicle:
- not specified
- Details on oral exposure:
- Not specified.
- Details on analytical verification of doses or concentrations:
- Not specified.
- Duration of treatment / exposure:
- 90 days
- Frequency of treatment:
- Not specified.
- Remarks:
- Not specified.
- No. of animals per sex per dose:
- Not specified.
- Control animals:
- not specified
- Details on study design:
- Not specified.
- Positive control:
- Not specified.
- Observations and examinations performed and frequency:
- Not specified.
- Sacrifice and pathology:
- Not specified.
- Other examinations:
- Not specified.
- Statistics:
- Not specified.
- Clinical signs:
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- not specified
- Neuropathological findings:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Description (incidence and severity):
- Not specified.
- Dose descriptor:
- NOAEL
- Effect level:
- 267.567 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No significant effect were observed at this dose
- Remarks on result:
- other: No toxic effect were observed
- Critical effects observed:
- not specified
- Conclusions:
- The predicted No Observed Adverse Effect Level (NOAEL) for Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9) is considered to be 267.56mg/Kg bw/day.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene] cyclohexa-2,5-dien-1-ylidene] diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of90 days . No significant alterations were noted at the dose level of 267.56mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4- is considered to be 267.56mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and "f" )
and ("g"
and "h" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Amine OR Aromatic compound 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: "b"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 by Estrogen Receptor Binding
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Quinone type compounds OR Michael addition >> Quinone type
compounds >> Quinone methides OR Radical OR Radical >> ROS formation
after GSH depletion OR Radical >> ROS formation after GSH depletion >>
Quinone methides OR SN2 OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines by DNA binding by OASIS v.1.3
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"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.86
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 8.83
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 267.56 mg/kg bw/day
- Study duration:
- chronic
- Species:
- rat
- Quality of whole database:
- K2 data from OECD QSAR toolbox version 3.3
Repeated dose toxicity: inhalation - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: inhalation - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Repeated dose oral toxicity:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene] cyclohexa-2,5-dien-1-ylidene] diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of90 days . No significant alterations were noted at the dose level of267.56mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) forBis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-is considered to be 267.56mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]
diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of90 days . No significant alterations were noted at the dose level of 462.0mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for Dialkyl(C1-C14)dithiophosphoric acid, zinc salt is considered to be 267.56mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Another Repeated dose toxicity study was performed by U. S. National Library of Medicine (HSDB (Hazardous Substances Data Bank, 2017) to determine the oral toxic nature Ametryne (834-12-8). The data is taken from Read across substance. The read across substance share a high similarity in structure. So it is acceptable to tale data from analogous structure. Repeated dose toxicity study for Ametryne was assessed to evaluate its toxic potential. The test material was exposed at the concentration of0,100, 250, or 500 mg/kg/day in male and female rats by oral gavage for 28 days. The rats were observed for clinical sign, mortality, body weight, gross and histipathology.Mortality was observed at the dose level of 250 and 500mg/kg/day. At the dose level of 500 mg/kg/day in treated animals severe vascular congestion, centrilobular liver necrosis and fatty degeneration of individual liver cells were observed compare to control. No significant effect and mortality was observed at 100 mg/kg/day in any treated animals. Therefore NOAEL was considered to be 100 mg/kg/day in male and female rats by subchronic study by oral gavage.
Repeated inhalation study:
According to Annex IX of the REACH regulation, testing by the inhalation route is appropriate only if exposure of humans via inhalation is likely. Taking into account the low vapour pressure of the substance Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-) , which is reported as 2.9E-26 Pa at 25 C. Also considering the particle size distribution of the substance the majority of the particles were found to be in the size of 150 micrometer which is much larger size range compared to the inhalable particulate matter. Thus, exposure to inhalable dust, mist and vapour of the chemical 1-hydroxybenzotriazole is highly unlikely. Therefore this study is considered for waiver.
Repeated dermal study
The acute toxicity value for Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(as provided in section 7.2.3) is 6943.0mg/kg body weight. Also, given the use of the chemical; repeated exposure by the dermal route is unlikely since the use of gloves is common practice in industries. Thus, it is expected that Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9) shall not exhibit 28 day repeated dose toxicity by the dermal route. In addition, there is no data available that suggests that Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)shall exhibit repeated dose toxicity by the dermal route. Hence this end point was considered for waiver.
Based on the data available for the target chemical and its prediction, Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene]cyclohexa-2,5-dien-1-ylidene]diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across,Bis[[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthyl]methylene] cyclohexa-2,5-dien-1-ylidene ] diethylammonium] dicopper(1+) hexa(cyano-C)ferrate(4-)(82338-76-9) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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