【摘要】 应用理论线性溶剂化能关系(TLSER)模型研究了35种有机磷酸酯类(OP)化合物的结构及其对家蝇急性毒性之间的关系,得到了可以指示毒性作用机理的定量结构-活性关系.在OP化合物与生物体的作用过程中,分子的极性是影响活性的最重要因素,表明OP化合物可能与生物体发生特异性反应.采用Bootstrap方法分析模型的稳健性,结果表明,模型的系数、标准误差及相关系数均与Bootstrap估计接近,模型具有较强的稳健性.更多还原

【Abstract】 The relationships between the structure and acute toxicity to housefly of 35 organophosphate compounds(OP) were studied using theoretical linear solvation e nergy relationships(TLSER) model. A set of specific models was obtained, which c ould indicate the interaction mechanism. The most important factor that i nfluences the biological activity of OP is the polarizability given by π_I in TLSER model. It indicates that the specific reaction might occur. The uncertainty of TLSER models was analyzed by bootstrap method. The bootstrap estimated R~2, SE , and coefficients of TLSER models show that the mode ls are robust.更多还原