Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances.

Worth

et al. 2003

Self Cite

1,185

847

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.

Section: Discussionmentioning

confidence: 99%

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

Eriksson

Worth

et al. 2003

Self Cite

1,185

847

“…Three review papers were circulated among participants before the workshop and provided a common background and helped in the discussions (Cronin et al 2003a(Cronin et al , 2003bEriksson et al 2003).…”

Section: Actions and Recommendationsmentioning

confidence: 99%

Summary of a workshop on regulatory acceptance of (Q)SARs for human health and environmental endpoints.

Comber

Auer

et al. 2003

Self Cite

171

The "Workshop on Regulatory Use of (Q)SARs for Human Health and Environmental Endpoints," organized by the European Chemical Industry Council and the International Council of Chemical Associations, gathered more than 60 human health and environmental experts from industry, academia, and regulatory agencies from around the world. They agreed, especially industry and regulatory authorities, that the workshop initiated great potential for the further development and use of predictive models, that is, quantitative structure-activity relationships [(Q)SARs], for chemicals management in a much broader scope than is currently the case. To increase confidence in (Q)SAR predictions and minimization of their misuse, the workshop aimed to develop proposals for guidance and acceptability criteria. The workshop also described the broad outline of a system that would apply that guidance and acceptability criteria to a (Q)SAR when used for chemical management purposes, including priority setting, risk assessment, and classification and labeling.

“…Our goal here is to review the international regulatory use of QSARs to predict the health effects of chemical substances [the international regulatory use of QSARs to predict ecologic effects and environmental fate forms the basis of a second review (Cronin et al 2003)]. …”

Section: Scope Aims and Goalsmentioning

confidence: 99%

“…A metabolism model is also being developed. Additional information on OASIS is provided in the companion article in this mini-monograph (Cronin et al 2003) and via the Internet (Laboratory of Mathematical Chemistry 2002).…”

Section: Optimized Approach Based On Structural Indices Set (Oasis)mentioning

confidence: 99%

Use of QSARs in international decision-making frameworks to predict health effects of chemical substances.

Cronin

Walker

et al. 2003

Self Cite

245

122

This article is a review of the use of quantitative (and qualitative) structure-activity relationships (QSARs and SARs) by regulatory agencies and authorities to predict acute toxicity, mutagenicity, carcinogenicity, and other health effects. A number of SAR and QSAR applications, by regulatory agencies and authorities, are reviewed. These include the use of simple QSAR analyses, as well as the use of multivariate QSARs, and a number of different expert system approaches.