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Updated: Feb 17, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals
Paola Gramatica1, Ester Papa, Alessandro Sangion
1QSAR Research Unit on Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences (DiSTA), University of Insubria, Varese, Italy. paola.gramatica@uninsubria.it.
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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