Validation of Computational Methods.
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.
Dupont Haskell Global Centers for Health and Environmental Sciences, Newark, DE, 19711, USA. patlewig@hotmail.com.|National Center for Computational Toxicology (NCCT), US Environmental Protection Agency (EPA), Research Triangle Park, NC, 27711, USA. patlewig@hotmail.com.
Grace
G
Patlewicz
European Commission, Joint Research Centre (JRC), Ispra, Italy.
Andrew P
AP
Worth
Toxicology and Environmental Research and Consulting (TERC), Environment, Health and Safety (EH&S), The Dow Chemical Company, Horgen, Zurich, 8810, Switzerland.
Nicholas
N
Ball
D066150:Organisation for Economic Co-Operation and Development; D021281:Quantitative Structure-Activity Relationship; D054928:Validation Studies as Topic
(Quantitative) Structure Activity Relationship [(Q)SAR]; Adverse Outcome Pathways (AOPs); Integrated Approaches to Testing and Assessment (IATA); OECD Validation Principles; Read-across