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EC number: 279-349-8 | CAS number: 79916-07-7
- 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
Key value for chemical safety assessment
Genetic toxicity in vitro
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, gene mutation was predicted for 3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7).The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98 TA100 and TA 102 with and without S9 metabolic activation system. 3,7-bis(diethylamino)phenoxazin-5-ium acetate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98 , TA 100and TA102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- 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 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
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium acetate
- Molecular formula: C22H29N3O3
- Molecular weight: 383.489 g/mol
- Smiles notation: c1c2nc3ccc(cc3[o+]c2cc(N(CC)CC)c1)N(CC)CC.C(C)(=O)[O-]
-InChl:1S/C20H26N3O.C2H4O2/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;1-2(3)4/h9-14H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation
- Test concentrations with justification for top dose:
- not specified
- Vehicle / solvent:
- not specified
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Details on test system and experimental conditions:
- not specified
- Rationale for test conditions:
- not specified
- Evaluation criteria:
- Prediction was done considering a dose dependent increase in the number of revertants/plate.
- Statistics:
- not specified
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- not specified
- Remarks on result:
- other: No mutagenic effect were observed
- Conclusions:
- 3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7)was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- 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, gene mutation was predicted for 3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7).The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98 TA100 and TA 102 with S9 metabolic activation system. 3,7-bis(diethylamino)phenoxazin-5-ium acetate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98 , TA 100and TA102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result 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: "Gene mutation"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" )
and "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "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 SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Peroxy Acids by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3 ONLY
Domain
logical expression index: "d"
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: "e"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Thiophenes-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 >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >>
Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR No alert found OR SN1 >> Iminium Ion Formation OR
SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic
amine OR SN2 OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated
Epoxidation >> Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Weak 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 Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Carbamates OR 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 >> alpha,beta-Carbonyl compounds
with polarized double bonds OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group >> Cyanoalkenes OR
Michael Addition >> Quinoide type compounds OR Michael Addition >>
Quinoide type compounds >> Quinone methide(s)/imines; Quinoide oxime
structure; Nitroquinones, Naphthoquinone(s)/imines 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 Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aromatic di-amine derived diazo
dyes (12b) OR Bicyclic compounds with aryl fused N containing
heterocycle (14 b) OR Bicyclic compounds with aryl fused N containing
heterocycle (14 b) >> Quinolones (14b-2) OR Known precedent reproductive
and developmental toxic potential OR Toluene and small alkyl toluene
derivatives (8a) OR Triarylmethane dyes (12c) by DART scheme v.1.0
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Aromatic amine AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Aromatic amine AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Aromatic amine AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Aromatic amine AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Aromatic amine AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Aromatic amine AND
Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.17
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.12
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Genetic toxicity in vitro
Prediction model based estimation and data from read across chemical have been reviewed to determine the mutagenic nature of 3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7). The studies are as mentioned below
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, gene mutation was predicted for 3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7).The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98 TA100 and TA 102 with and without S9 metabolic activation system. 3,7-bis(diethylamino)phenoxazin-5-ium acetate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98 , TA 100and TA102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by Mortelmans et al. (Environmental Mutagenesis, 1986 ) to determine the mutagenic nature of N,N-dimethylaniline (RA CAS No 121-69-7). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Gene mutation toxicity study was performed to evaluate the mutagenic nature of the test compound N,N-diethylaniline. Salmonella Ames assay was performed by the preincubation method using the Salmonella typhimurium strains TA98, TA100, TA37 and TA1535 with and without S9 metabolic activation system. The test compound gave negative result for genetic toxicity in Ames test conducted on to S. typhimurium TA98, TA100, TA37 and TA153 with and without metabolic activation by 10% HLI/RLI S9 system. Hence, N,N-diethylaniline (RA CAS no 121 -69 -7) is not likely to classify as gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by John Ashby et al. (Mutation Research, 1985) to determine the mutagenic nature of Altretamine (645-05-6); IUPAC name: 2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine. The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. In genetox study Altretamine (645-05-6) was assessed for its possible mutagenic potential. For this purpose In vitro gene mutation study in bacteria was conducted on S. typhimurium strain TA1535, 1537, 1538, 97, 98 and TA100 by plate-incorporation assay. DMSO was used as a solvent .The test material was used at concentration of 0, 100-5000 µg/Plate in the presence and absence of metabolic activation. No significant mutagenic effects were observed for Altretamine in the presence and absence of metabolic activator.Therefore Altretamine (645-05-6) was considered to be non mutagenic with and without metabolic activator in S. typhimurium strain TA1535, 1537, 1538, 97, 98 and TA100 by plate-incorporation assay.Therefore it is not likely to be classifying as gene mutant in vitro.
Based on the data available for the target chemical and its read across substance and applying weight of evidence 3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Thus based on the above annotation and CLP criteria for the target chemical .3,7-bis(diethylamino)phenoxazin-5-ium acetate (79916-07-7)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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