Citation:

Raimondo, Sandy, C. Lavelle, AND M. Barron. Chemometric Approaches to Evaluate Interspecies Relationships and Extrapolation in Aquatic Toxicity. Chapter 10, Chemometrics and Cheminformatics in Aquatic Toxicology. John Wiley & Sons Inc, Malden, MA, , 181-193, (2022). https://doi.org/10.1002/9781119681397.ch10

Impact/Purpose:

Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms.

Description:

Understanding interspecies relationships of sensitivity is critical to ensure that the most sensitive and vulnerable species are protected from chemical exposure. To facilitate this, applications of computational approaches in aquatic toxicology are instrumental to understand interspecific relationships of sensitivity while addressing both global rises in the number of chemicals and initiatives to reduce whole animal testing. The diversity of approaches available for interspecies extrapolation can be confounding, and where, when, and how to use and interpret the results of these approaches reliably can be a challenge. Here, we review chemometric and cheminformatic approaches available to improve interspecies extrapolations of chemical toxicity for both acute and chronic exposure scenarios. This work highlights advancements and opportunities available for ecological risk assessment. We also discuss future development of these approaches that will aid in advancing our mechanistic understanding of aquatic toxicology.

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