【摘要】 在外界条件一致的情况下,有机磷农药在土壤中的消解规律与其自身的结构特征有直接的因果关系。采用最佳子集回归分析技术对有机磷农药的理论线性溶剂化能、拓扑参数、物理化学性质、量子化学描述符以及Dragon描述符与淹水、缺水土壤条件下的半衰期之间的关系进行了分析比较,构建了一系列QSAR模型。通过对各个模型的稳健性及预测能力的分析,得到由Dragon描述符构建的模型对有机磷农药在土壤中的消解机理解释最好;模型分析表明,有机磷农药无论在淹水或缺水土壤环境中,其空间特定方向的拓扑结构对其消解过程起关键作用。更多还原

【Abstract】 Under the same field conditions,attenuation of organophosphorous pesticides(OPs) in the soil is directly associated with the structural characters of the pesticide per se.Relationships of half-life of OPs in flooded soil and dry soil with theoretical linear solvation energy,topological parameters,physico-chemical properties,quantum chemical descriptors and the Dragon descriptors were studied with the best subset regression analysis method.A series of QSAR models were thus developed.Results show that the models developed from Dragon descriptors were the best at explaining the mechanism of attenuation of OPs in the soils.The model analysis indicated that steric topological orientation plays a key role in attenuating process of OPs,no matter whether the soil is submerged or dry.更多还原