TY - CHAP
T1 - QSAR modeling of aquatic toxicity of cationic polymers
AU - Sanderson, Hans
AU - Khan, Pathan M.
AU - Kar, Supratik
AU - Roy, Kunal
AU - Hansen, Anna Magdalene Brun
AU - Connors, Kristin A.
AU - Belanger, Scott E.
PY - 2021/1/1
Y1 - 2021/1/1
N2 - 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.
AB - 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.
KW - QSAR
KW - applicability domain
KW - aquatic toxicity
KW - cationic polymers
KW - validation
UR - https://www.scopus.com/pages/publications/85132894565
U2 - 10.1002/9781119681397.ch22
DO - 10.1002/9781119681397.ch22
M3 - Book chapter
SN - 9781119681595
SP - 433
EP - 451
BT - Chemometrics and Cheminformatics in Aquatic Toxicology
PB - Wiley
ER -