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EC number: 204-254-5 | CAS number: 118-47-8
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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]: Negative; Estimation for A B C, Skin Sensitisation for CAS 118-47-8
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- Sustainability Support Services (Europe) AB, QSAR team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- mouse local lymph node assay (LLNA)
Test material
- Reference substance name:
- 5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid
- EC Number:
- 204-254-5
- EC Name:
- 5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid
- Cas Number:
- 118-47-8
- Molecular formula:
- C10H8N2O6S
- IUPAC Name:
- 5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid
- Reference substance name:
- Pyrazolone T
- IUPAC Name:
- Pyrazolone T
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- Name of test material (as cited in study report): Pyrazolone T
Molecular formula : C10H8N2O6S
Molecular weight : 284.2472 g/mol
Smiles notation: c1cc(ccc1N2C(=O)CC(=N2)C(=O)O)S(=O)(=O)O
InChl :1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
Substance type: Organic
Physical state: Solid
Constituent 1
Constituent 2
In vivo test system
Test animals
- Species:
- mouse
- Strain:
- CBA
- Sex:
- female
Study design: in vivo (LLNA)
- Vehicle:
- other: ethanol : deionised water (70:30)
- Concentration:
- Group 1: Control (Vecicle)
Group 2: 6.25%
Group 3: 12.5%
Group 4: 25% - No. of animals per dose:
- 4
Results and discussion
In vivo (LLNA)
Resultsopen allclose all
- Parameter:
- other: Migrated information from in vivo LLNA study
- Remarks on result:
- other: Group: test group. Clinical observations: Not sensitizing .
- Parameter:
- SI
- Remarks on result:
- other: The EC3 value could not be calculated, since all SI's are below 3.
- Parameter:
- other: disintegrations per minute (DPM)
- Remarks on result:
- other: Since the lymph nodes of the animals of a dose group were pooled, DPM/node was determined by dividing the measured value by the number of lymph nodes pooled
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation","A B C"
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" ) and ("f" and "g" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Hydrazines by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid AND Pyrazolone AND Sulfonic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid AND Overlapping groups AND Pyrazolone AND Sulfonic acid by Organic Functional groups (nested)
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Heterocyclic compound AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "e"
Similarity boundary:Target: OC(=O)C1CC(=O)N(c2ccc(S(O)(=O)=O)cc2)N=1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is >= -8.22
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.84
Applicant's summary and conclusion
- Interpretation of results:
- other: Negative
- Remarks:
- Criteria used for interpretation of results: EU
- Conclusions:
- The test item Pyrazolone T was determined to be not a skin sensitiser under the test conditions.
- Executive summary:
The skin sensitisation potential of Pyrazolone T is estimated using OECD QSAR toolbox version 3.3
The test item Pyrazolone T was not sensitizing to skin of CBA mice in Mouse local Lymphnode Assay (LLNA) assay.
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