Abstract
The traditional application for quantitative structure–property/activity relationships (QSPRs/QSARs) in the fields of thermodynamics, toxicology or drug design is predicting the impact of molecular features using data on the measurable characteristics of substances. However, it is often necessary to evaluate the influence of various exposure conditions and environmental factors, besides the molecular structure. Different enzyme-driven processes lead to the accumulation of metal ions by the worms. Heavy metals are sequestered in these organisms without being released back into the soil. In this study, we propose a novel approach for modeling the absorption of heavy metals, such as mercury and cobalt by worms. The models are based on optimal descriptors calculated for the so-called quasi-SMILES, which incorporate strings of codes reflecting experimental conditions. We modeled the impact on the levels of proteins, hydrocarbons, and lipids in an earthworm's body caused by different combinations of concentrations of heavy metals and exposure time observed over two months of exposure with a measurement interval of 15 days.
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Data Availability
The data used in this work and developed models are freely available in the article (Table 3). The technical details related to all ten random splits used to check the approach are available on request.
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Acknowledgements
APT, APT, AR, and EB are grateful to the project LIFE-CONCERT (LIFE17 GIE/IT/000461) for their support. JL acknowledges partial support by the US Army Research Office (ARO) (Grant Number is W911NF-20-1-0116).
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Toropova, A.P., Toropov, A.A., Roncaglioni, A. et al. CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida). Arch Environ Contam Toxicol 84, 504–515 (2023). https://doi.org/10.1007/s00244-023-01001-5
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DOI: https://doi.org/10.1007/s00244-023-01001-5