title: Evaluation of SARs for the prediction of skin irritation/corrosion potential: structural inclusion rules in the BfR decision support system.
abstract: The German Federal Institute for Risk Assessment (BfR) has developed a Decision Support System (DSS) to assess certain hazardous properties of pure chemicals, including skin and eye irritation/corrosion. The BfR-DSS is a rule-based system that could be used for the regulatory classification of chemicals in the European Union. The system is based on the combined use of two predictive approaches: exclusion rules based on physicochemical cut-off values to identify chemicals that do not exhibit a certain hazard (e.g., skin irritation/corrosion), and inclusion rules based on structural alerts to identify chemicals that do show a particular toxic potential. The aim of the present study was to evaluate the structural inclusion rules implemented in the BfR-DSS for the prediction of skin irritation and corrosion. The following assessments were performed: (a) a confirmation of the structural rules by rederiving them from the original training set (1358 substances), and (b) an external validation by using a test set of 200 chemicals not used in the derivation of the rules. It was found as a result that the test data set did not match the training set relative to the inclusion of structural alerts associated with skin irritation/corrosion, albeit some skin irritants were in the test set.
authors.affiliation: European Chemicals Bureau, Institute for Health and Consumer Protection, Joint Research Centre, Ispra (VA), Italy. ana.gallegos@jrc,it
authors.forename: A Gallegos
authors.initials: AG
authors.lastname: Saliner
authors.forename: I
authors.initials: I
authors.lastname: Tsakovska
authors.forename: M
authors.initials: M
authors.lastname: Pavan
authors.forename: G
authors.initials: G
authors.lastname: Patlewicz
authors.forename: A P
authors.initials: AP
authors.lastname: Worth
mesh_terms: D002424:Caustics / Q000737:chemistry* / Q000633:toxicity; D007509:Irritants / Q000737:chemistry* / Q000633:toxicity; D008956:Models, Chemical; D015394:Molecular Structure; D012867:Skin / Q000187:drug effects*; D023422:Skin Irritancy Tests / Q000379:methods*; D013329:Structure-Activity Relationship
chemical_list: D002424:Caustics; D007509:Irritants