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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Calculating toxic pressure for mixtures of endocrine disruptors
1Department of Environmental Science, Institute for Water and Wetland Research, Radboud University Nijmegen, 6500, GL Nijmegen, the Netherlands.
Abstract:
Incidence of autoimmune disorders, birth defects, and neurological diseases rose over the past 50 years due to increasing variety and quantity of pollutants. To date, there appear few methods capable to evaluate and predict mixture effects by endocrine disruptors (EDs). For the first time, we have developed calculus to determine mixture effects by all kinds of EDs. Our method uses the golden ratio ϕ and draws from bifurcation and chaos theory. Using also the concept of molecular mimicry, we developed the equation: . We successfully tested the equation using a range of cohort studies and biomarkers, and for different pollutants like heavy metals, thyroid hormone mimickants, chromate/chlorate, etc. The equation is simple enough to use with only minor prior knowledge and understanding of basic algebra. The method is universal and calculation is data 'light', requiring only pollutant concentrations [C], potencies K and an integer n for endocrinal involvement. This study offers a comprehensive framework to assess the health effects of pollutant exposure across diverse populations, envisioning far-reaching impact, and presenting practical examples and insights.
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