Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

Abstract:

:This article provides an overview of methods for reliability assessment of quantitative structure-activity relationship (QSAR) models in the context of regulatory acceptance of human health and environmental QSARs. Useful diagnostic tools and data analytical approaches are highlighted and exemplified. Particular emphasis is given to the question of how to define the applicability borders of a QSAR and how to estimate parameter and prediction uncertainty. The article ends with a discussion regarding QSAR acceptability criteria. This discussion contains a list of recommended acceptability criteria, and we give reference values for important QSAR performance statistics. Finally, we emphasize that rigorous and independent validation of QSARs is an essential step toward their regulatory acceptance and implementation.

authors

Eriksson L,Jaworska J,Worth AP,Cronin MT,McDowell RM,Gramatica P

doi

10.1289/ehp.5758

subject

Has Abstract

pub_date

2003-08-01 00:00:00

pages

1361-75

issue

10

eissn

0091-6765

issn

1552-9924

journal_volume

111

pub_type

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