Performance evaluation of CAESAR–QSAR output using PAHs as a case study. (5th December 2013)

• Record Type: Journal Article
• Authors: Vračko, Marjan; Bobst, Sol
• Is Part Of: Journal of chemometrics. Volume 28:Number 2(2014:Feb.)
• Page Start: 100
• Page End: 107
• Publication Date: 2013-12-05
• Subjects: Chemistry -- Mathematics -- Periodicals; Chemistry -- Statistical methods -- Periodicals; 542.85
• DOI: 10.1002/cem.2578
• Languages: English
• ISSNs: 0886-9383

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The set of 16 polycyclic aromatic hydrocarbon compounds was examined with the Internet available quantitative structure–activity relationship (QSAR) CAESAR models. For mutagenicity, carcinogenicity, developmental toxicity, and skin sensitization, the report includes the predicted classifications, the analysis of applicability domains, and the similarity sets, which consist of the similar compounds from the training sets. These results were further analyzed with chemometrical methods, that is, hierarchical clustering, principal component analysis, and self‐organizing maps, which were used for clustering and to define the cluster indicators. Such analysis assists the users in planning the application of QSAR models for hazard communication in regulatory compliance and in research of new active compounds. Copyright © 2013 John Wiley &amp; Sons, Ltd.</p> </abstract>