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EC number: 205-299-3 | CAS number: 137-51-9
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 137-51-9
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- GLP compliance:
- no
- Type of study:
- guinea pig maximisation test
Test material
- Reference substance name:
- 4-aminobenzene-1,3-disulphonic acid
- EC Number:
- 205-299-3
- EC Name:
- 4-aminobenzene-1,3-disulphonic acid
- Cas Number:
- 137-51-9
- Molecular formula:
- C6H7NO6S2
- IUPAC Name:
- 4-aminobenzene-1,3-disulfonic acid
- Details on test material:
- - Name of test material (as cited in study report): 4-aminobenzene-1,3-disulphonic acid
- Substance type: Organic
- Physical state: solid
Constituent 1
In vivo test system
Test animals
- Species:
- human
- Sex:
- male/female
Study design: in vivo (non-LLNA)
Induction
- Route:
- other: no data
- Vehicle:
- no data
Challenge
- Route:
- other: no data
- Vehicle:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- Not sensitising to skin of human
- Remarks on result:
- other: Reading: 1st reading. Group: test group. Clinical observations: Not sensitising to skin of human.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and "f" ) and "g" ) and "h" ) and ("i" and "j" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(N)c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Aromatic amines OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Radical mechanism by ROS formation OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SNAr OR Monohaloarenes with Electron-Withdrawing Substituents OR Nitro compounds by DNA binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Activated alkyl or aryl esters OR Diarylesters OR MA: Ester aminolysis or thiolysis OR Mechanistic Domain: Acylation by Protein binding by OASIS
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar
Domain logical expression index: "g"
Similarity boundary:Target: c1(N)c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "h"
Similarity boundary:Target: c1(N)c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1
Threshold=100%,
Dice(Atom pairs)
Domain logical expression index: "i"
Parametric boundary:The target chemical should have a value of log Kow which is >= -5.88
Domain logical expression index: "j"
Parametric boundary:The target chemical should have a value of log Kow which is <= -0.0744
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- According to the quantitative structure activity relationship model prediction, 4-aminobenzene-1,3-disulphonic acid was predicted as not being sensitizing to male and female human skin by Guinea pig maximisation test.
- Executive summary:
According to the quantitative structure activity relationship model prediction, 4-aminobenzene-1,3-disulphonic acid was predicted as not being sensitizing to male and female human skin by Guinea pig maximisation test.
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