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

Cronin, Mark T.D.; Jaworska, Joanna; Walker, John D.; Comber, Mike; Watts, Christopher D; Worth, Andrew

doi:10.1289/ehp.5760

Cited by 245 publications

(125 citation statements)

References 49 publications

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“…Furthermore, as described by Cronin et al (2003aCronin et al ( , 2003b, national and international validation centers have been established in the European Union and in the United States to validate alternative (nonanimal) methods. In this context, validation is seen as the process by which the relevance and reliability of a method for a particular purpose undergo independent assessment (Balls et al 1995).…”

Section: Discussionmentioning

confidence: 99%

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

Eriksson

Jaworska

Worth

et al. 2003

Environ Health Perspect

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1,185

847

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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.

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Section: Discussionmentioning

confidence: 99%

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

Eriksson

Jaworska

Worth

et al. 2003

Environ Health Perspect

Self Cite

1,185

847

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“…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.

Jaworska

Comber

Auer

et al. 2003

Environ Health Perspect

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171

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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.

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“…A set of principles for assessing the validity of (Q)SARs (Setubal principles) were proposed at an international workshop on the "Regulatory Acceptance of QSARs for Human Health and Environment Endpoints", organised by the International Council of Chemical Associations (ICCA) and the European Chemical Industry Council (CEFIC), and held in Setubal, Portugal, on 4-6 March, 2002 (Jaworska et al, 2003;Cronin et al, 2003aCronin et al, , 2003b.…”

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confidence: 99%

Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models

2014

OECD Series on Testing and Assessment

154

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

Cited by 245 publications

References 49 publications

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

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

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

Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models

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