Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview

Abstract

The discussions in the QSAR community and the steps that led to the definition of the OECD Principles for the validation of QSAR models are illustrated here, framing the process in the general framework of QSAR modeling. The individual OECD Principles are presented, commenting on them in the light of significant publications that have appeared over the years, with particular attention to the aspects of statistical validation according to the chemometric approach. It will be highlighted how and to what extent the OECD Principles have influenced the subsequent work of all QSAR modelers and have led to a significant improvement in validated QSAR modeling applicable in the regulatory field and beyond.