Dataset Information

Triazine Herbicides Risk Management Strategies on Environmental and Human Health Aspects Using In-Silico Methods.

ABSTRACT: As an effective herbicide, 1, 3, 5-Triazine herbicides (S-THs) are used widely in the pesticide market. However, due to their chemical properties, S-THs severely threaten the environment and human health (e.g., human lung cytotoxicity). In this study, molecular docking, Analytic Hierarchy Process-Technique for Order Preference by Similarity to the Ideal Solution (AHP-TOPSIS), and a three-dimensional quantitative structure-active relationship (3D-QSAR) model were used to design S-TH substitutes with high herbicidal functionality, high microbial degradability, and low human lung cytotoxicity. We discovered a substitute, Derivative-5, with excellent overall performance. Furthermore, Taguchi orthogonal experiments, full factorial design of experiments, and the molecular dynamics method were used to identify three chemicals (namely, the coexistence of aspartic acid, alanine, and glycine) that could promote the degradation of S-THs in maize cropping fields. Finally, density functional theory (DFT), Estimation Programs Interface (EPI), pharmacokinetic, and toxicokinetic methods were used to further verify the high microbial degradability, favorable aquatic environment, and human health friendliness of Derivative 5. This study provided a new direction for further optimizations of novel pesticide chemicals.

SUBMITTER: Yao T

PROVIDER: S-EPMC10052965 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Triazine Herbicides Risk Management Strategies on Environmental and Human Health Aspects Using In-Silico Methods.

Yao Tianfu T Sun Peixuan P Zhao Wenjin W

International journal of molecular sciences 20230316 6

As an effective herbicide, 1, 3, 5-Triazine herbicides (S-THs) are used widely in the pesticide market. However, due to their chemical properties, S-THs severely threaten the environment and human health (e.g., human lung cytotoxicity). In this study, molecular docking, Analytic Hierarchy Process-Technique for Order Preference by Similarity to the Ideal Solution (AHP-TOPSIS), and a three-dimensional quantitative structure-active relationship (3D-QSAR) model were used to design S-TH substitutes w ...[more]

PMID: 36982765

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Project description:Although nitrogen (N) fertilizer application plays an essential role in improving crop productivity, an inappropriate management can result in negative impacts on environment and human health. To break this dilemma, a 12-year field experiment (2008-2019) with five N application rates was conducted on the North China Plain (NCP) to evaluate the integrated impacts of optimizing N management (Opt. N, 160 kg N ha-1 on average) on agronomic, environmental, health, and economic performances of summer maize production. Over the 12-year study, the Opt. N treatment achieved the maximal average grain yield (10.6 Mg ha-1) and grain protein yield (793 kg ha-1) among five N treatments. The life cycle assessment methodology was applied to determine the negative impacts on environmental and human health, and both of them increased with the N rate. Compared with the farmers' conventional N rate (250 kg N ha-1), the Opt. N treatment reduced acidification, eutrophication, global warming, and energy depletion potentials by 29%, 42%, 35%, and 18%, respectively, and reduced the health impact by 32% per Mg of grain yield or grain protein yield produced. Both the Opt. N and Opt. N*50-70% treatments resulted in high private profitability (2038 USD ha-1), ecosystem economic benefit (1811 USD ha-1), and integrated compensation benefit (17,548 USD ha-1). This study demonstrates the potential benefits of long-term optimizing of N management to maintain high maize yields and grain quality, to reduce various environmental impacts and health impacts, and to enhance economic benefits. These benefits can be further enhanced when Opt. N was combined with advanced agronomic management practices. The results also suggest that reducing the optimal N rate from 160 to 145 kg N ha-1 is achievable to further reduce the negative impacts while maintaining high crop productivity. In conclusion, optimizing the N management is essential to promote sustainable summer maize production on the NCP.

Dataset Information

Triazine Herbicides Risk Management Strategies on Environmental and Human Health Aspects Using In-Silico Methods.

Publications

Triazine Herbicides Risk Management Strategies on Environmental and Human Health Aspects Using In-Silico Methods.

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