School of Electrical and Computer Engineering, National Technical University of Athens, Zografou Campus, 15780 Athens, Greece.
School of Chemical Engineering, National Technical University of Athens, Zografou Campus, 15773 Athens, Greece.
Int J Mol Sci. 2024 Nov 5;25(22):11885. doi: 10.3390/ijms252211885.
Pesticides are playing a dominant role in modern cultivation practices to increase agricultural production but are also criticized for environmental depletion and soil and underground water degradation in field applications. An imperative need for greener pesticides has emerged in alignment with new innovations in agrarian and agricultural practices. This study provides a comprehensive review of marketable and banned pesticides that have been applied in past times or are still in use in agriculture. The collected literature production disclosed 35 distinct pesticides that were identified either isolated or in mixtures and residues. These pesticides are primarily applied in agricultural fields, but some of them were also criticized for human implications. Then, these 35 pesticides were grouped into four categories: insecticides (18), herbicides (9), fungicides (6), and acaricides (2). Furthermore, their molecular types, chemical structures, pKa or log Kow values were presented. Based on their chemical structure, the pesticides were also organized into two domains: "marketable simulated" and "banned simulated", representing 43% and 57% of total pesticides, respectively. The simulations were generated by linking the elemental composition of each pesticide in the corresponding category; therefore, three "marketable simulated" (the acaricides were not marketable representative) and four "banned simulated" were demonstrated. In addition, the calculation of "adjustment factors" (-0.33 up to +0.50) and the "as calculated/marketable (or banned) simulated pesticides" ratios (0.946 up to 1.013) enabled the identification of four clusters of homogeneous characteristics: cluster 1: "Insecticides, Fungicides, marketable", cluster 2: "Herbicides, marketable", cluster 3: "Insecticides, Fungicides, banned", and cluster 4: "Acaricides, Herbicides, banned". Subsequently, the composition of the elements of C and H enabled the crystallography characterization of only the "marketable" pesticides, not those that are "banned", with compounds that have been already registered in the "Crystallography Open Database". Conclusively, implications, challenges, and future research recommendations have been proposed.
农药在现代农业种植实践中发挥着主导作用，以提高农业产量，但在田间应用中也因耗尽环境资源以及土壤和地下水退化而受到批评。随着农业和农业实践的新创新，对更环保的农药的迫切需求已经出现。本研究全面回顾了过去应用过或仍在农业中使用的市售和禁用农药。收集的文献资料披露了 35 种不同的农药，这些农药要么是单独使用的，要么是混合使用的，还有残留。这些农药主要应用于农业领域，但其中一些也因对人类的影响而受到批评。然后，将这 35 种农药分为四类：杀虫剂（18 种）、除草剂（9 种）、杀菌剂（6 种）和杀螨剂（2 种）。此外，还介绍了它们的分子类型、化学结构、pKa 或 log Kow 值。根据其化学结构，将这些农药也分为“市售模拟”和“禁用模拟”两类，分别占总农药的 43%和 57%。模拟是通过将每个类别中农药的元素组成相连接而生成的；因此，展示了三个“市售模拟”（杀螨剂没有市售代表）和四个“禁用模拟”。此外，通过计算“调整因子”（-0.33 至 +0.50）和“计算/市售（或禁用）模拟农药”的比值（0.946 至 1.013），可以识别出四个具有同质特征的聚类：聚类 1：“杀虫剂、杀菌剂、市售”；聚类 2：“除草剂、市售”；聚类 3：“杀虫剂、杀菌剂、禁用”；聚类 4：“杀螨剂、除草剂、禁用”。随后，C 和 H 元素的组成使仅能对“市售”农药进行晶体化学表征，而不能对“禁用”农药进行晶体化学表征，这些化合物已经在“晶体学开放数据库”中注册。最后，提出了影响、挑战和未来研究建议。
