Registration Dossier
Registration Dossier
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EC number: 204-388-4 | CAS number: 120-35-4
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: CAESAR calculation model
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: company data
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
- Principles of method if other than guideline:
- Prediction and applicability domain analysis for models: skin sensitisation model (CAESAR)
- GLP compliance:
- no
- Type of study:
- other: QSAR
Test material
- Reference substance name:
- 3-amino-4-methoxybenzanilide
- EC Number:
- 204-388-4
- EC Name:
- 3-amino-4-methoxybenzanilide
- Cas Number:
- 120-35-4
- Molecular formula:
- C14H14N2O2
- IUPAC Name:
- 3-amino-4-methoxy-N-phenylbenzamide
Constituent 1
Results and discussion
Any other information on results incl. tables
results of the QSAR prediction described in the field "executive summary"
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: expert judgment
- Conclusions:
- The predicted value using the VEGA QSAR model is "negative". The substance is therefore considered to be not sensitising.
- Executive summary:
Method
Prediction of the skin sensitizing potential of 3-amino-4-methoxybenzanilide (anisbase) was assessed by collecting a set of test data for chemicals considered to be in the same category. The category is defined by the structure similarity common to all the chemicals in the category.
1. Applicability domain: similar compounds with experimental and predicted values
Similar compounds with experimental and predicted values:
CAS 1154-59-2: similarity: 0.691; experimental value: sensitizer; predicted value: sensitizer
CAS 100-06-1: similarity: 0.662; experimental value: NON-Sensitizer; predicted value: NON-Sensitizer
CAS 135099-98-8: similarity: 0.622; experimental value: NON-Sensitizer; predicted value: NON-Sensitizer
CAS 121-33-5: similarity: 0.582; experimental value: NON-Sensitizer; predicted value: NON-Sensitizer
CAS 104-46-1: similarity: 0.582: experimental value: NON-Sensitizer; predicted value: NON-Sensitizer
CAS 104-27-8: similarity: 0.579; experimental value: Sensitizer; predicted value: Sensitizer
2. Applicability domain: measured applicability domain scores
Global AD Index
AD Index = 0.685
Explanation: predicted substance could be out of the Applicability Domain of the model --> the feature has a non optimal assessment
Similar molecules with known experimental value
Similarity index = 0.676
Explanation: only moderately similar compounds with known experimental value in the training set have been
found --> the feature has a non optimal assessment
Concordance for similar molecules
Concordance index = 0.482
Explanation: similar molecules found in the training set have experimental values that disagree with the
predicted value --> model is not reliable regarding this aspect
Concordance for similar molecules
Concordance index = 0.482
Explanation: similar molecules found in the training set have experimental values that disagree with the
predicted value --> model is reliable regarding this aspect.
Atom Centered Fragments similarity check
ACF matching index = 1
Explanation: all atom centered fragment of the compound have been found in the compounds of the training
set --> model is reliable regarding this aspect.
Model descriptors range check
Descriptors range check = true
Explanation: descriptors for this compound have values inside the descriptor range of the compounds of the
training set --> model is reliable regarding this aspect.
Prediction result: NON-Sensitizer
Reliablility: 2/3
O(inactive): 0.56
O(active): 0.44
Comments:
only moderately similar compounds with known experimental value
in the training set have been found
similar molecules found in the training set have experimental values
that disagree with the predicted value
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