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EC number: 299-370-6 | CAS number: 93859-32-6
- 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 model based estimation for the target chemical and data from read across have been summarized to evaluate the mutagenic nature of the test material Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate: Genetoxicity of Sodium 5-(aminosulphonyl)-2-( 7-(diethylamino) -2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonateis predicted using QSAR toolbox version 3.3, 2016.The substance Sodium 5-(aminosulphonyl)-2-(7- diethylamino)- 2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate is estimated to be non mutagenic in an in vitro bacterial reverse mutation assay.
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:
- other: Data is from QSAR Toolbox version 3.3
- 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 mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- 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): sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate- Common name: sodium 5-(aminosulphonyl)-2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]benzoxazolesulphonate- Molecular formula: C20H20N3NaO8S2- Molecular weight: 517.513 g/mol- InChl: 1S/C20H21N3O8S2.Na/c1-3-23(4-2)13-6-5-12-9-15(19(24)30-18(12)10-13)20(33(27,28)29)22-16-11-14(32(21,25)26)7-8-17(16)31-20;/h5-11,22H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29);/q;+1/p-1- Substance type: Organic- Physical state: Solid- Batch No./ Lot no.: FG/16-17/0003- Physical Appearance: Yellow colored Powder- Stability: Stable in recommended storage conditions- Storage Conditions: 1. Ambient Temp (23 to 27 °C) √ (Store in a cool place. Keep containers tightly closed in a dry and well ventilated place). 2. In Refrigerator (4 °C) and 3. In Freezer (-10 To 0 °C)
- Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98 and TA 100
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with and without
- Metabolic activation system:
- cofactor supplemented post-mitochondrial fraction (S9 mix), prepared from the livers of rats treated with Aroclor 1254
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- Water
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- yes
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Remarks:
- No details available
- Details on test system and experimental conditions:
- No data
- Evaluation criteria:
- No data
- Statistics:
- No data
- Species / strain:
- S. typhimurium TA 1535, TA 1537, TA 98 and TA 100
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- valid
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other: No mutagenic effect were observed
- Conclusions:
- The substance Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate is estimated to be non mutagenic in an in vitro bacterial reverse mutation assay
- Executive summary:
Genetoxicity of Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate is predicted using QSAR toolbox version 3.3, 2016. The substance Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate is estimated to be non mutagenic in an in vitro bacterial reverse mutation assay
Reference
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a" or "b" or "c" or "d" ) or ("e" or "f" or "g" or "h" ) ) and ("i" and ( not "j") ) ) and "k" ) and ("l" and "m" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Anionic Surfactants by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Esters AND Salt by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Alkylarylether AND Amine AND Anion AND Aromatic compound AND Carbonic acid derivative AND Cation AND Ether AND Heterocyclic compound AND Lactone AND Secondary amine AND Secondary mixed amine (aryl, alkyl) AND Sulfonamide AND Sulfonic acid derivative AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "d"
Similarity boundary:Target: CCN(CC)c1ccc2C=C(C3(S(=O)(=O)O{-}.[Na]{+})Nc4cc(S(N)(=O)=O)ccc4O3)C(=O)Oc2c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Esters by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Salt by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Acid moiety AND Esters AND Salt by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Amides AND Esters AND Salt by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as No alert found by DNA alerts for AMES, MN and CA by OASIS v.1.3
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> Polarized Haloalkene Derivatives OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Polarized Haloalkene Derivatives 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 >> Coumarins 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 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) >> Coumarins OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Specific Imine and Thione Derivatives OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution on diazonium ion OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >> Polarized Haloalkene Derivatives by DNA alerts for AMES, MN and CA by OASIS v.1.3
Domain logical expression index: "k"
Similarity boundary:Target: CCN(CC)c1ccc2C=C(C3(S(=O)(=O)O{-}.[Na]{+})Nc4cc(S(N)(=O)=O)ccc4O3)C(=O)Oc2c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is >= -4.53
Domain logical expression index: "m"
Parametric boundary:The target chemical should have a value of log Kow which is <= 0.715
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Additional information
Additional information from genetic toxicity in vitro:
Gene mutation in vitro:
Prediction model based estimation for the target chemical and data from read across have been summarized to evaluate the mutagenic nature of the test material Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate: Genetoxicity of Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonateis predicted using QSAR toolbox version 3.3, 2016.The substance Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazolesulphonate is estimated to be non mutagenic in an in vitro bacterial reverse mutation assay.
Gene mutation study was performed by Wuebbles et al (1985) to evaluate the mutagenic nature of the test compound Coumarin 30 (RA CAS no 41044 -12 -6) using Salmonella typhimurium strain TA1538, TA98 and TA100 with and without S9 metabolic activation system. Bacteria were grown overnight in Oxoid nutrient broth, then refrigerated at 4-5OC for a few hours before use. 0.1 ml of bacterial culture was added to 2 ml of 45°C molten top agar containing 0.01 mg histidine HCI and 0.012 mg biotin/ml, followed by the test sample in ≤0.2 ml DMSO. Finally, 0.5 ml of sodium phosphate buffer, pH 7.4 (no activation), or 0.5 ml of Aroclor-induced rat S9 mixture was added, and the mixture was poured on minimal glucose agar plates. Histidine revertant colonies were counted on a Biotran II automated colony counter after a 2-day incubation at 37°C. A sample was judged mutagenic if it produced greater than twice the spontaneous background colonies at more than one dose or at the highest dose tested. In the above mentioned study, coumarin 30, the test material failed to induce gene mutation in theSalmonella typhimuriumstrains TA1538, TA98 and TA100 with and without metabolic activation. Hence the given test material, Coumarin 30, is not likely to be a gene mutant in vitro.
Based on the weight of evidence data presented, the test material Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl) benzoxazole sulphonate is not mutagenic in vitro.
In the same study by Wuebbles et al (1985) gene mutation study was performed for the test chemical Coumarin 7 (RA CAS no 27425 -55 -4). Bacteria were grown overnight in Oxoid nutrient broth, then refrigerated at 4-5OC for a few hours before use. 0.1 ml of bacterial culture was added to 2 ml of 45°C molten top agar containing 0.01 mg histidine HCI and 0.012 mg biotin/ml, followed by the test sample in ≤0.2 ml DMSO. Finally, 0.5 ml of sodium phosphate buffer, pH 7.4 (no activation), or 0.5 ml of Aroclor-induced rat S9 mixture was added, and the mixture was poured on minimal glucose agar plates. Histidine revertant colonies were counted on a Biotran II automated colony counter after a 2-day incubation at 37°C. A sample was judged mutagenic if it produced greater than twice the spontaneous background colonies at more than one dose or at the highest dose tested. To estimate mutagenic potency (revertant/µg) from linear dose-response curves, we used the method of Moore and Felton. All compounds were tested to a level at which they were toxic or to the limits of solubility. Duplicate plates were run on all tests except high-performance liquid chromatography (HPLC) fractions. All results were verified in repeat experiments. In the above mentioned study, coumarin 7, the test material failed to induce gene mutation in the Salmonella typhimurium strains TA1538, TA98 and TA100 with and without metabolic activation. Thus the given test material, Coumarin 7, is negative for gene mutation in vitro.
Based on the weight of evidence data presented, the test chemical Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl) benzoxazole sulphonate (CAS no 93859 -32 -6) is not likely to be mutagenic in nature.
Justification for selection of genetic toxicity endpoint
Data is from prediction model
Justification for classification or non-classification
Based on the weight of evidence data presented, the test material Sodium 5-(aminosulphonyl)-2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl) benzoxazole sulphonate (CAS no 93859 -32 -6) is not mutagenic in vitro.
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