Registration Dossier
Registration Dossier
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EC number: 201-708-4 | CAS number: 86-92-0
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: Prediction from OECD QSAR Toolbox
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- supporting study
- Reliability:
- other: Prediction confidence is measured by the p-value = 0.0312 (moderate confidence)
- Rationale for reliability incl. deficiencies:
- other: QSAR Toolbox: moderate confidence
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: OECD 2009, GUIDANCE DOCUMENT FOR USING THE OECD (Q)SAR APPLICATION TOOLBOX TO DEVELOP CHEMICAL CATEGORIES ACCORDING TO THE OECD GUIDANCE ON GROUPING OF CHEMICALS
- Principles of method if other than guideline:
- Analysis using OECD QSAR Toolbox
- GLP compliance:
- no
- Type of study:
- not specified
Test material
- Reference substance name:
- 3-methyl-1-p-tolyl-5-pyrazolone
- EC Number:
- 201-708-4
- EC Name:
- 3-methyl-1-p-tolyl-5-pyrazolone
- Cas Number:
- 86-92-0
- Molecular formula:
- C11H12N2O
- IUPAC Name:
- 3-methyl-1-p-tolyl-5-pyrazolone
- Details on test material:
- SMILES:CC1CC(=O)N(c2ccc(C)cc2)N=1
Constituent 1
In vivo test system
Test animals
- Species:
- other: mouse, guinea pig
- Strain:
- not specified
Results and discussion
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: EC3,"Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(("a" and "b" ) and ("c" and "d" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD
Domain logical expression index: "b"
Similarity boundary:Target: CC1CC(=O)N(c2ccc(C)cc2)N=1
Threshold=20%,
Tanimoto (Jaccard)(Atom pairs;Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= 2.1
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.54
Applicant's summary and conclusion
- Interpretation of results:
- sensitising
- Remarks:
- Migrated information
- Conclusions:
- Base on the analysis using OECD QSAR Toolbox, the target substance is considered to be sensitising.
Findings meet criteria for classification according to Regulation (EC) No 1272/2008: Skin sensitization Cat 1 - Executive summary:
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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