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QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals

Abstract

The hazard of chemicals in the environment is inherently related to the molecular structure and derives simultaneously from various chemical properties/activities/reactivities. Models based on Quantitative Structure Activity Relationships (QSARs) are useful to screen, rank and prioritize chemicals that may have an adverse impact on humans and the environment. This paper reviews a selection of QSAR models (based on theoretical molecular descriptors) developed for cumulative multivariate endpoints, which were derived by mathematical combination of multiple effects and properties. The cumulative end-points provide an integrated holistic point of view to address environmentally relevant properties of chemicals.

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Publication details

The article was received on 30 Oct 2017, accepted on 01 Dec 2017 and first published on 01 Dec 2017


Article type: Perspective
DOI: 10.1039/C7EM00519A
Citation: Environ. Sci.: Processes Impacts, 2017, Accepted Manuscript
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    QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals

    P. Gramatica, E. PAPA and A. Sangion, Environ. Sci.: Processes Impacts, 2017, Accepted Manuscript , DOI: 10.1039/C7EM00519A

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