Registration Dossier

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:
2012
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
Name:
Unnamed
Type:
Constituent

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