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EC number: 264-355-5 | CAS number: 63589-47-9
- 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
Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) was estimated using prediction model OECD QSAR toolbox version 3.3 and the data available forits closest read across substances with log kow as the primary descriptor. Thus based on the predictions as well as its read across substances and applying weight of evidence, it can be concluded that the chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) failed to induce contact sensitization and hence is considered to be not sensitizing to and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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:
- Data is from OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- Molecular formula: C40H52Cl4N6O2Zn
- Molecular weight: 856.093 g/mol
- Smiles notation: [o+]1c2cc(ccc2nc2ccc(N(CC)CC)cc12)N(CC)CC.[Zn+2].[ClH-].[ClH-].[ClH-].[ClH-].[o+]1c2cc(ccc2nc2c1cc(cc2)N(CC)CC)N(CC)CC
- InChl: 1S/2C20H26N3O.4ClH.Zn/c2*1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;;;;/h2*9-14H,5-8H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Concentration / amount:
- No data available
- Day(s)/duration:
- 72 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization was observed.
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Zinc metal and salts by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Soluble complexes of Zinc by
US-EPA New Chemical Categories
Domain
logical expression index: "c"
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: "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 Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Non-specific OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases >> Specific Imine and Thione Derivatives OR Radical OR Radical
>> Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Nitro Azoarenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Specific Imine and Thione Derivatives OR SN1 OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic substitution on diazonium ions OR SN1 >> Nucleophilic
substitution on diazonium ions >> Specific Imine and Thione Derivatives
OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2
>> Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, direct acting epoxides and related
after cyclization OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization >> Nitrogen Mustards by DNA binding by OASIS
v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
OR Non binder, without OH or NH2 group OR Strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "i"
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 SN1 OR SN1 >>
Carbenium ion formation (enzymatic) OR SN1 >> Carbenium ion formation
(enzymatic) >> Carbenium ion by Protein binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals AND
Transition Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Aryl AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic by Organic
Functional groups ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Aryl AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic by Organic
Functional groups ONLY
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 8.71
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 16.6
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studieshas been investigated for the test chemical3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs for target chemical3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) and its closest read across substance with log kow as the primary descriptorbis (2-ethylhexyl) zinc dithiophosphate (CAS No: 4259-15-8) and Zinc bis (O, O-bis (1, 3-dimethylbutyl) dithiophosphate(CAS No: 2215–35–2).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9)failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
The MAK Collection for Occupational Health and Safety {Bis(2-ethylhexyl)zinkdithiophosphat [MAK Value Documentation in German language, 2004]. The MAK Collection for Occupational Health and Safety. 1–14. 2012} conducted a Buehler testof read across chemicalbis (2-ethylhexyl) zinc dithiophosphate (CAS No: 4259-15-8) in guinea pigs according to OECD Test Guideline 406.Induction was carried out once a week for three consecutive weeks with 5% of the test substance in mineral oil, the lowest irritating concentration, provocation 2 weeks after the last application with 1 % in mineral oil, the highest non-irritating concentration. The control group was tested only with mineral oil. For comparison, historical positive controls were used with 1-chloro-2,4- dinitrobenzene and α-hexyl cinnamic aldehyde.The treated guinea pigs showed a negative result (3/20 degree 1 reactions in comparison to 1/20 degree 1 reactions in the solvent control).Hence the chemical bis (2-ethylhexyl) zinc dithiophosphate (CAS No: 4259-15-8) was considered to be not sensitizing to the skin of guinea pigs in a Buehler test.
The above results were supported by the experimental report reported by EUROPEAN COMMISSION – European Chemicals Bureau {IUCLID DATABSE- EUROPEAN COMMISSION – European Chemicals Bureau- EUROPEAN COMMISSION – 18–FEB–2000} for read across substance Zinc bis (O, O-bis (1, 3-dimethylbutyl) dithiophosphate(CAS No: 2215–35–2)according toBuehler Test. The material was tested on guinea pigs skin at a concentration 5% w/w dilution of the test article in white mineral oil which did not produce any sensitization reactions in any of 10 test animals. Therefore based upon study, it can be concluded that the Zinc bis (O, O-bis (1, 3-dimethylbutyl) dithiophosphate(CAS No: 2215–35–2) was not sensitizing to guinea pigs.
Thus on the basis of available data for thetarget chemical3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) and its closest read across substance with log kow as the primary descriptorbis (2-ethylhexyl) zinc dithiophosphate (CAS No: 4259-15-8) and Zinc bis (O, O-bis (1, 3-dimethylbutyl) dithiophosphate(CAS No: 2215–35–2),it can be concluded thatchemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) is unable to cause skin sensitization and considered as non-skin sensitizer. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) and its closest read across substance with log kow as the primary descriptorbis (2-ethylhexyl) zinc dithiophosphate (CAS No: 4259-15-8) and Zinc bis (O, O-bis (1, 3-dimethylbutyl) dithiophosphate(CAS No: 2215–35–2) were observed in various studies. From the results obtained from these studies it is concluded that the chemical 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (CAS No: 63589-47-9) is not likely to cause skin sensitization and hence can be classified as non-skin sensitizer.
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