Modeling and regulation of neonicotinoid insecticides exposure in agricultural planting areas for reducing the human health risks

The rapid socio-economic development and improved living standards have increased people's awareness about environmental protection and the health of agricultural products. The high efficiency of neonicotinoid insecticides (neonics) in pest control has led to their increased use and popularity in the global market. However, the recently recognized adverse environmental impacts and long-term human health risks of neonics have highlighted the potential risks associated with their exposure. Therefore, there is an urgent need to develop green neonic alternatives with lower human health risks than their conventional counterparts. In this study, a comprehensive design and screening system was established to accurately simulate and regulate the toxicological characteristics of neonics in the whole process of agricultural planting areas. Specifically, in source prevention, a three-dimensional quantitative structure activity relationship model was constructed based on the human health risk integrated assessment indices to design neonic derivatives. In addition, their integrated risk grades were defined; the indices included mutagenicity, carcinogenicity, skin sensitization, and irritancy. In process control, the degradation ability of main dominant strains on neonic derivatives under various soil types in different planting areas was simulated. The optimal impact factors promoted the degradation efficiency from two dimensions: soil fertility and soil elements. In terminal treatment, an optimal diet control scheme for the sensitive population near the agricultural planting area, which can inhibit the gene mutation or reduce the carcinogenic risk, was formulated. The main results are (Ⅰ) using neonic homologues (i.e., triflumezopyrim and sulfoxaflor): as a template, 18 neonic derivatives were designed, among them, Sul-05 and Sul-06 derivatives showed low risk in both single and integrated risk assessment, indicating the low possibility of gene mutation or tissue carcinogenesis; (Ⅱ) the binding energies with the optimal impact factors in scenario 1, 2, and 3 were −88.288 kJ/mol, −87.886 kJ/mol, and −125.597 kJ/mol, and the degradation ability of soil microbes increased by 61.90%, 45.50%, and 26.82%, indicating that the optimal impact factors can effectively stimulate microbial degradation of neonic derivatives; (Ⅲ) reasonable adjustment of daily eating habits, such as proper intake of foods rich in carotene and vitamin E can effectively reduce human health risks. The integrated assessment of human health risks can help to identify the multiple negative effects that may be caused by pesticide exposure. The possibility of negative effects can be reduced through the whole regulation process. The findings would eventually contribute to the establishment of a sustainable agriculture system.