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EC number: 204-934-1 | CAS number: 129-17-9
- 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
Acute Toxicity: dermal
Administrative data
- Endpoint:
- acute toxicity: dermal
- 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]: 1.31E3 mg/kg; Estimation for LD50 for CAS 129-17-9
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 015
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 402 (Acute Dermal Toxicity)
- Principles of method if other than guideline:
- The prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: estimation
Test material
- Reference substance name:
- Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, sodium salt
- EC Number:
- 204-934-1
- EC Name:
- Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, sodium salt
- Cas Number:
- 129-17-9
- Molecular formula:
- C27H32N2O6S2.Na
- IUPAC Name:
- hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, sodium salt
- Details on test material:
- - Name of test material (as cited in study report): hydrogen [4-[4-(diethylamino)-2', 4’-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene]diethylammonium, sodium salt (Patent Blue V)- Molecular formula (if other than submission substance): C27H31N2O6S2.Na- Molecular weight (if other than submission substance): 566.672- Substance type: Organic- Physical state:Solid- Impurities (identity and concentrations): No data available- SMILES: CCN(CC)c1ccc(C(=C2C=CC(=N{+}(CC)CC)C=C2)c2ccc(S(=O)(=O)O{-})cc2S(=O)(=O)O{-}.[Na]{+})cc1
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- not specified
- Sex:
- male/female
Administration / exposure
- Type of coverage:
- not specified
- Vehicle:
- unchanged (no vehicle)
- Control animals:
- not specified
Results and discussion
Effect levels
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 1 313.588 mg/kg bw
- Based on:
- test mat.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a" or "b" or "c" ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and ( not "h") ) ) and ("i" and ( not "j") ) ) and ("k" and "l" ) )
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 Non binder, MW>500 by Estrogen Receptor Binding
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "d"
Similarity boundary:Target: CCN(CC)c1ccc(C(=C2C=CC(=N{+}(CC)CC)C=C2)c2ccc(S(=O)(=O)O{-})cc2S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alpha, beta - Unsaturated Carboxylic Acids and Esters OR AN2 >> Michael addition to the quinoid type structures OR AN2 >> Michael addition to the quinoid type structures >> N-Subsituted Aromatic Amines OR AN2 >> Shiff base formation with carbonyl compounds OR AN2 >> Shiff base formation with carbonyl compounds >> Pyrazolone and Pyrazolidine Derivatives OR SN2 OR SN2 >> Nucleophilic ring opening on aziridinium ion intermediate of N-mustards OR SN2 >> Nucleophilic ring opening on aziridinium ion intermediate of N-mustards >> Nitrogen Mustard by Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "h"
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 >> Acetates OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - cyano OR Michael addition >> Polarised Alkenes >> Polarised alkene - esters OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD
Domain logical expression index: "i"
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: "j"
Referential boundary: The target chemical should be classified as 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 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 >> Primary aromatic amine by DNA binding by OECD
Domain logical expression index: "k"
Parametric boundary:The target chemical should have a value of log Kow which is >= -5.64
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is <= -0.104
Applicant's summary and conclusion
- Interpretation of results:
- Toxicity Category IV
- Remarks:
- Migrated informationCriteria used for interpretation of results: EU
- Conclusions:
- Based on the QSAR prediction done for acute toxicity of hydrogen [4-[4-(diethylamino)-2', 4’-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene]diethylammonium, sodium salt via dermal route, the LD50 value is estimated to be 1313.5881 mg/kg bw on rabbits. Thus it can be concluded that hydrogen [4-[4-(diethylamino)-2', 4’-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene]diethylammonium, sodium salt is considered to be cute toxicity category IV as per criteria of CLP regulation.
- Executive summary:
Based on the QSAR prediction done for acute toxicity ofhydrogen [4-[4-(diethylamino)-2', 4’-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene]diethylammonium, sodium saltvia dermal route, the LD50 value is estimated to be 1313.5881 mg/kg bw on rabbits. Thus it can be concluded thathydrogen [4-[4-(diethylamino)-2', 4’-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene]diethylammonium, sodium saltis considered to be cute toxicity category IV as per criteria of CLP regulation.
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