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An Evaluation of the Predictive Ability of the QSAR Software Packages, DEREK, HAZARDEXPERT and TOPKAT, to Describe Chemically-induced Skin Irritation


Enrico Mombelli

According to the REACH chemicals legislation, formally adopted by the EU in 2006, Quantitative Structure–Activity Relationships (QSARs) can be used as alternatives to animal testing, which itself poses specific ethical and economical concerns. A critical assessment of the performance of the QSAR models is therefore the first step toward the reliable use of such computational techniques. This article reports the performance of the skin irritation module of three commercially-available software packages: DEREK, HAZARDEXPERT and TOPKAT. Their performances were tested on the basis of data published in the literature, for 116 chemicals. The results of this study show that only TOPKAT was able to predict the irritative potential for the majority of chemicals, whereas DEREK and HAZARDEXPERT could correctly identify only a few irritant substances.

Full text pdf 36(1), 15-24