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EC number: 212-728-8 | CAS number: 860-22-0
- 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
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vitro / ex vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: not irritating; Estimation for Irritation / Corrosion for CAS 860-22-0
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Prediction is done using QSAR Toolbox version 3.3
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Disodium 5,5'-(2-(1,3-dihydro-3-oxo-2H-indazol-2-ylidene)-1,2-dihydro-3H-indol-3-one)disulphonate
- EC Number:
- 212-728-8
- EC Name:
- Disodium 5,5'-(2-(1,3-dihydro-3-oxo-2H-indazol-2-ylidene)-1,2-dihydro-3H-indol-3-one)disulphonate
- Cas Number:
- 860-22-0
- Molecular formula:
- C16H10N2O8S2.2Na
- IUPAC Name:
- disodium 3,3'-dioxo-1,1',3,3'-tetrahydro-2,2'-biindole-5,5'-disulfonate
- Reference substance name:
- 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt
- IUPAC Name:
- 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt
- Details on test material:
- - Name of test material (as cited in study report): 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt- Molecular formula (if other than submission substance): C16-H10-N2-O8-S2.2Na-SMILES:OC1=C(C2C(=O)c3cc(S(=O)(=O)O{-}.[Na]{+})ccc3N=2)Nc2ccc(S(=O)(=O)O{-}.[Na]{+})cc12- Molecular weight (if other than submission substance): 466.3572 g/mol- Substance type: Organic- Physical state: Solid
Constituent 1
Constituent 2
Test animals
- Species:
- other: EpiDermTM (reconstructed three dimensional human epidermis model)
- Strain:
- not specified
Test system
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- - Amount(s) applied (volume or weight with unit): 25 μL bulk volume (about 12 mg)
- Duration of treatment / exposure:
- corrosion test: 3 minutes and 1 hourirritation test: 1 hour
- Observation period:
- corrosion test: 3 minutes and 1 hourirritation test: 1 hour incubation followed by a 42-hours post-incubation period
- Number of animals:
- corrosion test :Two tissue samlpes per exposure time and test group (test material, negative control and positive control; 12 tissues per test)
- Details on study design:
- No data
Results and discussion
In vitro
Results
- Irritation / corrosion parameter:
- other: overall irritation score
- Value:
- 0
- Remarks on result:
- other:
- Remarks:
- Time point: 1 hour. Max. score: 0.0. Reversibility: no data. Remarks: not irritating. (migrated information)
In vivo
- Irritant / corrosive response data:
- not irritating
Any other information on results incl. tables
Estimation method: Takes mode value from the 6 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 "k" ) and ("l" and "m" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Anion OR Aromatic compound OR Cation OR Heterocyclic compound 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 Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Ketone in a ring, olefinic aromatic attach OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} 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 Cycloketone OR Enol OR Fused carbocyclic aromatic OR Indole/ Isoindole OR Overlapping groups OR Sulfonic acid OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment by Organic Functional groups (nested) ONLY
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Aryl OR Cycloketone OR Enol OR Fused carbocyclic aromatic OR Indole/ Isoindole OR Ketimine OR Sulfonic acid OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment by Organic Functional groups ONLY
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CNS Surface Tension > 62 mN/m AND Group All log Kow < -3.1 AND Group All Melting Point > 200 C AND Group CNS log Kow < 0.5 AND Group CNS log Kow < -2 AND Group CNS Melting Point > 120 C AND Group CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as (!Undefined)Group C Surface Tension > 62 mN/m OR (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR Exclusion rules not met OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal Melting Point > 65 C OR Group CHal Molecular Weight > 280 g/mol OR Group CHal Molecular Weight > 370 g/mol OR Group CN Aqueous Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN Vapour Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility < 0.001 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR Group CNHal Molecular Weight > 380 g/mol by Skin irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Group 14 - Metalloids Si,Ge OR Group 15 - Phosphorus P OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At OR Group 6 - Trans.Metals Cr,Mo,W by Chemical elements
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions) ONLY
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is >= -5
Domain logical expression index: "m"
Parametric boundary:The target chemical should have a value of log Kow which is <= -1.09
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated informationCriteria used for interpretation of results: EU
- Conclusions:
- The substance 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt is estimated to be non irritating in an in vitro test on EpiDermTM (reconstructed three dimensional human epidermis model)
- Executive summary:
Skin irritation property1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium saltis predicted using QSAR toolbox version 3.3.
The substance1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium saltis estimated to be non irritating in an in vitro test on EpiDermTM (reconstructed three dimensional human epidermis model).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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