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EC number: 281-848-0 | CAS number: 84041-67-8
- 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
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 Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate). 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. Dialuminium tris (4-hydroxy-3- ((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) 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 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 3.3 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 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate)
- IUPAC name: dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula: C20H14N2O7S22/3Al
- Molecular weight: 1423.3254 g/mol
- Substance type: Organic
- Smiles: c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.[Al+3].[Al+3] - 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):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- 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, TA 100 and TA 102
- Metabolic activation:
- not applicable
- 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
- Conclusions:
- Dialuminium tris (4-hydroxy-3- ((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) 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 Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate). 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. Dialuminium tris (4-hydroxy-3- ((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) 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 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 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Azo
compound OR Hydroxy compound OR Phenol OR Sulfonic acid OR Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur
attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) 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] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Azo OR Fused carbocyclic
aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Fused carbocyclic
aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional
groups ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Non-covalent interaction >> DNA intercalation
>> Aminoacridine DNA Intercalators OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Quinones 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 >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols OR Radical >> Radical mechanism by ROS formation OR Radical >>
Radical mechanism by ROS formation >> Acridone, Thioxanthone, Xanthone
and Phenazine Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Conjugated Nitro Compounds OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Hydrazine
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation
(indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism
via ROS formation (indirect) >> Quinones OR Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Specific Imine and Thione Derivatives OR Radical >> ROS formation after
GSH depletion OR Radical >> ROS formation after GSH depletion (indirect)
OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR Radical >> ROS formation after GSH depletion >> Quinone
methides OR SN1 OR SN1 >> Alkylation after metabolically formed
carbenium ion species OR SN1 >> Alkylation after metabolically formed
carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR
SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Acyclic Triazenes
OR SN1 >> Nucleophilic attack after carbenium ion formation >> N-Nitroso
Compounds 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 metabolic nitrenium ion formation >> N-Hydroxylamines OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 >> Nucleophilic attack after nitrenium and/or carbenium
ion formation OR SN1 >> Nucleophilic attack after nitrenium and/or
carbenium ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Conjugated Nitro Compounds 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 P450-mediated metabolic
activation OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline Derivatives OR
SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
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 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 >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-SN1 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 >> Primary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation
>> Unsaturated heterocyclic azo OR 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: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, MW>500 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: "l"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Similarity
boundary:Target:
Oc1c2ccccc2c(S(O)(=O)=O)cc1N=Nc1ccc(S(O)(=O)=O)c2ccccc12
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.336
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.18
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 for the target chemical and data from read across chemicals have been reviewed to determine the mutagenic nature of Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate). The summary is 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 Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate). 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. Dialuminium tris (4-hydroxy-3- ((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) 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.
In a study for structurally and functionally similar read across chemical by Cameron et al (Mutation Research, 1987), bacterial gene mutation assay was performed for the test material C. I Acid Red 14 (RA CAS no 3567 -69 -9; IUPAC name: disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl) diazenyl]naphthalene-1-sulfonate) in Salmonella typhimuriumTA1535, TA1537, TA1538, TA100 and TA98 strains at a dose range of 0, 333.0, 1000.0, 3333.0, 6666.0 and 10000.0 µg/plate by Plate-incorporation method. Chemical was tested without metabolic activation and with S9 mix from Aroclor 1254-induced male Fischer 344 rats and Syrian golden hamsters. Appropriate positive and solvent controls were also incorporated in the study. Doses for the main study were based on the prelimicary study conducted. A response was considered positive if there was a dose-related increase in the number of revertants above spontaneous solvent controls with a 2-fold increase for strains TA1535, TA1538, TA98 and TA100, and a 3-fold increase for TA1537. The dye C. I . Acid Red 14 did not induce gene mutation in Salmonella typhimurium strains TA1535, TA1537, TA1538, TA100 and TA98 in the presence and absence of S9 metabolic activation system by plate-incorporation assay and hence is not likely to classify as a gene mutant in vitro.
Zeiger et al (Environmental Mutagensis, 1983) performed gene mutation toxicity study to determine the mutagenic nature of the structurally and functionally similar read across chemical cyanuric acid (RA CAS no 108 -80 -5; IUPAC name: 1,3,5-Triazinane-2,4,6-trione). The study was performed by the preincubation protocol usingSalmonellatyphimurium strains TA1535, TA1537, TA98, and TA100 both in the presence and absence of S9 metabolic activation system. Preincubation was carried at 37°C for 20 mins followed by exposure period of 48 hrs at dose levels of 0, 100, 333, 1000, 3333 or 10000µg/plate. Distilled water was used as solvent control and concurrent positive control chemicals were included in the study. A dose related increase in the number of revertants was noted whether it be twofold over background or not. Cyanuric acid did not induce mutation in the Salmonella typhimurium strains TA1535, TA1537, TA98, and TA100 both in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across, Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo) naphthalene sulphonate) 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
Based on the data available for the target chemical and its read across, Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo) naphthalene sulphonate) 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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