Validation of Computational Methods

Abstract

In this chapter, we provide an overview of how (Quantitative) Structure Activity Relationships, (Q)SARs, are validated and applied for regulatory purposes. We outline how chemical categories are derived to facilitate endpoint specific read-across using tools such as the OECD QSAR Toolbox and discuss some of the current difficulties in addressing the residual uncertainties of read-across. Finally we put forward a perspective of how non-testing approaches may evolve in light of the advances in new and emerging technologies and how these fit within the Adverse Outcome Pathway (AOP) framework.

Keywords: (Quantitative) Structure Activity Relationship [(Q)SAR]; Adverse Outcome Pathways (AOPs); Integrated Approaches to Testing and Assessment (IATA); OECD Validation Principles; Read-across.