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Updated: Apr 28, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Evaluation and Source Apportionment of Potentially Toxic Elements in the Chayuan Reservoir, Guizhou Province Using
Xiaolin Feng1,2, Mingfei Zhu1, Meimei Yang1
1Key Laboratory for Information System of Mountainous Area, Protection of Ecological Environment of Guizhou Province, Guizhou Normal University, Guiyang 550001, China.
Abstract:
Understanding the accumulation, ecological risk, and source interactions of potentially toxic elements (PTEs) in reservoir sediments is essential for protecting drinking water safety, yet such processes remain insufficiently understood in karst tea-plantation watersheds influenced by mixed anthropogenic activities. In this study, sediment cores collected from four sites (CY-1 to CY-4) during 2022-2024 were analyzed, and an integrated framework combining the Potential Ecological Risk Index (RI), Spearman correlation analysis, Principal Component Analysis (PCA), and Positive Matrix Factorization (PMF) was applied to evaluate contamination characteristics and quantify source contributions. The results revealed significant spatial-vertical heterogeneity of PTEs, with Zn (up to 153 mg/kg) and Cr (up to 64.6 mg/kg) showing the greatest variability, and strong co-enrichment among Cu, Zn, Pb, and Ni (r > 0.85, p < 0.01). Although the overall ecological risk was low (RI = 83.15-106.69), As contributed the highest proportion of risk (28-35%). PCA indicated distinct grouping patterns among elements, while PMF resolved three major sources: domestic sewage and agricultural runoff, agricultural and coal-combustion inputs, and industrial-traffic emissions. Notably, physicochemical parameters (TP, TN, and COD) played important roles in regulating the mobility and partitioning of PTEs by influencing nutrient-associated adsorption processes, organic matter complexation, and redox-related transformations. These findings highlight the multi-source-driven accumulation mechanisms of PTEs in karst reservoirs and provide a scientific basis for targeted pollution control and watershed management in agriculturally impacted regions.

