QSAR Modeling of Aquatic Toxicity of Cationic Polymers

Hans Sanderson, Pathan M. Khan, Supratik Kar, Kunal Roy, Anna M.B. Hansen, Kristin Connors, Scott Belanger

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

3 Scopus citations

Abstract

Although polymers have been regarded to be of low environmental concern due to their high molecular weight which inhibits movement across biological membranes, they are currently receiving increasing attention regarding their environmental safety, and their reduced regulatory requirements are expected to be revised in the coming years. The experimental ecotoxicity data of polymers are scarce, which prohibit and at the same time encourage, development of predictive models. In this chapter, we report quantitative structure-activity relationship (QSAR) models for acute aquatic toxicity of polymers to fish, Daphnia (invertebrates), and green algae utilizing the United States Environmental Protection Agency (USEPA) datasets. We have also developed a model for chronic toxicity of polymers to green algae. All models have been developed in concordance with the guidelines of Organization for Economic Co-operation and Development (OECD) and validated appropriately with available computational measures. Considering the importance and increased reliability of interspecies quantitative structure-toxicity relationship (i-QSTR) models in the toxicity data gap filing, we have also reported a few such models for acute toxicities against fish, Daphnia and green algae which would enable us to predict one toxicity endpoint when the experimental data for another endpoint is available. Since we applied multivariate methods in our analysis for the first time in the literature on polymers aquatic toxicity, we were able to demonstrate that several descriptors govern the toxic response by the tested organisms in addition to the charge density found by previous studies. The developed models can be further refined when additional experimental data become available in the future.

Original languageEnglish
Title of host publicationChemometrics and Cheminformatics in Aquatic Toxicology
Publisherwiley
Pages433-451
Number of pages19
ISBN (Electronic)9781119681397
ISBN (Print)9781119681595
DOIs
StatePublished - 1 Jan 2021

Keywords

  • applicability domain
  • aquatic toxicity
  • cationic polymers
  • QSAR
  • validation

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