有机磷酸酯类化合物的定量结构-活性关系及稳健性分析

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS OF ORGANOPHOSP HATE COMPOUNDS AND ROBUST ANALYSIS

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.

The relationships between the structure and acute toxicity to housefly of 35 organophosphate compounds （OP） were studied using theoretical linear solvation energy relationships （TLSER） model. A set of specific models was obtained, which could indicate the interaction mechanism. The most important factor that influences the biological activity of OP is the polarizability given by π1 in TLSER model. It indicates that the specific reaction might occur. The uncertainty of TLSER models was analyzed by bootstrap method. The bootstrap estimated RE , SE , and coefficients of TLSER models show that the models are robust.