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EC number: 301-568-5 | CAS number: 94022-69-2
- 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
Gene mutation in vitro:
Ames test:
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 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl) imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]] bis [5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid 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.
Based on the predicted result it can be concluded that the substance is considered to be not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4, 2018
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of test material: 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid
- IUPAC name: 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid
- Molecular formula: C60H40Cl2N14O26S8
- Molecular weight: 1700.482 g/mole
- Smiles c1ccc2c(c1)ccc(c2S(=O)(=O)O)/N=N/c3c(cc4cc(cc(c4c3O)Nc5nc(nc(n5)Cl)Nc6ccc(c(c6)S(=O)(=O)O)/C=C/c7c(cccc7S(=O)(=O)O)Nc8nc (nc(n8)Cl)Nc9cc(cc1c9c(c(c(c1)S(=O)(=O)O)/N=N/c1ccc2ccccc2c1S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- Inchl: 1S/C60H40Cl2N14O26S8/c61-55-67-57(71-59(69-55)65-41-25-33(103(79,80)81)20-30-22-45(107(91,92)93)49(51(77)47(30)41)75-73-39-18-14-27-6-1-3-8-35(27)53(39)109(97,98)99)63-32-16-12-29(44(24-32)106(88,89)90)13-17-37-38(10-5-11-43(37)105(85,86)87)64-58-68-56(62)70-60(72-58)66-42-26-34(104(82,83)84)21-31-23-46(108(94,95)96)50(52(78)48(31)42)76-74-40-19-15-28-7-2-4-9-36(28)54(40)110(100,101)102/h1-26,77-78H,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H2,63,65,67,69,71)(H2,64,66,68,70,72)/b17-13+,75-73+,76-74+
- Substance type: Organic
- Physical state: Solid - Target gene:
- Histidine
- Species / strain / cell type:
- not specified
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation sytem
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98 and TA 100
- 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:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]] bis [5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid 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 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl) imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]] bis [5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid 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.
Based on the predicted result it can be concluded that the substance is considered to be 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" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and "j" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Azo
compound OR Halogen derivative OR Hydroxy compound OR Phenol OR Sulfonic
acid OR Sulfonic acid derivative by Organic functional groups, Norbert
Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen,
two aromatic attach [-N-] OR Amino Triazine/Pyrazine/Pyrimidine OR
Aromatic Carbon [C] OR Aromatic Nitrogen OR Azo [-N=N-] OR Chlorine,
aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR Hydroxy,
aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous
sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach
[>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach
[-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate,
aromatic attach [-SO2-O] OR Sym-Triazine ring by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR
Aromatic heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Fused
carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR
Aromatic heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Fused
carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid OR
Triazine by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR 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 >> Alkyl phenols 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 ketones OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Quinones OR Schiff base formers
OR Schiff base formers >> Direct Acting Schiff Base Formers OR Schiff
base formers >> Direct Acting Schiff Base Formers >>
Alpha-beta-dicarbonyl OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Carbenium Ion
Formation >> Hydrazine OR SN1 >> Carbenium Ion Formation >> N-Nitroso
(alkylation) OR SN1 >> Carbenium Ion Formation >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >> Carbenium Ion
Formation >> Triazenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium
Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >>
Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Primary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine OR SN1 >> Nitrosation-SN1 OR SN1 >>
Nitrosation-SN1 >> N-Nitroso-SN1 OR SN2 OR SN2 >> Direct Acting Epoxides
and related OR SN2 >> Direct Acting Epoxides and related >> Epoxides OR
SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of
Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2 >>
Nitrosation-SN2 OR SN2 >> Nitrosation-SN2 >> Nitroso-SN2 OR SN2 >> SN2
at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Sulfonates
by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, non cyclic structure OR Non binder, without OH or NH2 group
OR Strong binder, NH2 group OR Strong binder, OH group OR Very strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of log BCF max which is >= 0.959
log(L/kg wet)
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log BCF max which is <= 4.39
log(L/kg wet)
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of
4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl) imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl) imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]] bis [5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid 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 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 prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, chromosomal aberration was predicted for 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid. The study assumed the use of Chinese hamster ovary (CHO) cell line with and without S9 metabolic activation system. 4,4'-[vinylenebis [(3-sulpho-4,1-phenylene) imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid was predicted to not induce chromosomal aberrations in Chinese hamster ovary (CHO) cell line 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.
The above predicted data is further supported by the data from read across chemicals as mentioned below:
Seifried et al (Chem. Res. Toxicol., 2006) performed gene mutation study according to L5178Y TK+/-Mouse Lymphoma Mutagenicity Assay to determine the mutagenic nature of the 60 -70% structurally similar read across chemical C.I. direct red 80 (RA CAS no 2610 -10 -8). The Cells at a concentration of 6 X 105/mL (6 X106cells total) were exposed for 4 h to a range of concentrations from2429-5000µg/mL. The cells were then washed, resuspended in growth medium, and incubated at 37°C for 48 h. The rate of cell growth was determined for each of the treated cultures and compared to the rate of growth of the solvent controls.Results were interpreted using a doubling of the mutant frequency over the concurrent solvent-treated control value as an indication of a positive effect, together with evidence of a dose-related increase. C.I. direct red 80 did not induce a doubling of the mutant frequency both in the presence and absence of S9 activation system and hence is not likely to be gene mutant in vitro.
In the same study by Seifried et al, Ames mutagenicity test was conducted for 60 -70% struturally similar read across chemical C. I. direct red 80 (RA CAS no 2610 -10 -8) to evaluate its genetoxic effects when exposed to Salmonella typhimurium strains TA98, TA100, TA1535, TA1537, and TA1538 with dose concentration of 333-10000 µg/plate in plate incorporation assay. Based on the preliminary study conducted, the test compound was used at a five dose level from 333- 10000 µg/plate. C. I. direct red 80 did not induce gene mutation in the Salmonella typhirium strains TA98, TA100, TA1535, TA1537, and TA1538 both in the presence and absence of S9 activation system and hence is not likely to be a gene mutant.
This is further supported by the data presented by Mortelmans et al (Environmental Mutagenesis, 1986). Gene mutation toxicity study was performed for 50 -60% structurally similar read across chemical direct blue 10 (RA CAS no 4198 -19 -0) to evaluate its mutagenic nature. The study was performed as per the preincubation protocol using Salmonella typhimurium strain TA100, TA1535, TA1537, TA98 both in the presence and absence of S9 metabolic activation system at doses of 0, 100.0, 333.0, 1000.0, 3333.0 or 10000.0 µg/plate. Water was used as the vehicle. The plates were incubated for 48 hrs after 20 mins preincubation before the evaluation of the revertant colonies could be made. Direct blur 10 did notinduce mutation in the Salmonella typhimurium strain TA100, TA1535, TA1537, TA98 both in the presence and absence of S9 metabolic activation system and hence the chemical is not likely to classify as a gene mutant in vitro.
In a study by Gregory et al (Journal of Applied Toxicology, 1981), Gene mutation toxicity study was performed for 50 -60% structurally simiilar read across chemical Acid red 97 (RA CAS no 10169 -02 -5) to evaluate its mutagenic nature. The study was performed as per the standard plate incorporation protocol using Salmonella typhimurium strain TA100 and TA98 both in the presence and absence of S9 metabolic activation system. The plates were incubated for 72 hrs before the evaluation of the revertant colonies could be made. Acid red 97 did notinduce gene mutation in the Salmonella typhimurium strain TA100 and TA98 both in the presence and absence of S9 metabolic activation system and hence the chemical is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across, 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]] bis [5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid does not exhibit gene mutation in vitro. Hence the test chemical is not liekly to classify as a gene mutant 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, 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino (6-chloro-1,3,5-triazine-4,2-diyl)imino]] bis [5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid (CAS no 94022 -69 -2) does not exhibit gene mutation in vitro. Hence the test chemical is not liekly to classify as a gene mutant as per the criteria mentioned in CLP regulation.
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