有机磷农药分子片段诱发沙门氏菌回复突变的计算机辅助评价

Computer Assisted Studies on the Structural Requirements for the Mutagenicity in Salmonella Reversion Assay for Organophosphorus Pesticides

用计算机辅助分子片段评价程序分析了５９种有机磷化合物诱发沙门氏菌回复突变的资料。发现：有机磷诱发沙门氏菌回变与带甲基的分子片段有关，而带乙基分子片段的有机磷的阳性概率极低；磷酰基上的氧原子似有增强诱变性的作用，硫代磷酰基上的硫原子则似有减弱作用。提示：在这些相关片段中，甲氧磷酰基片段与有机磷诱发沙门氏菌回变相关，可推荐为有机磷诱发阳性的特征描述符；而乙基硫羰磷酰基阳性的概率极低，为阴性结果的描述符。

Computer assisted molecular fragmentevaluation (CAMFE) program has been establishedand applied to the data set analysis of the mutagenicityof 59 organophosphorus pesticides(OPPs)inSalmonella reversion assay. The results favour the hy-pothesis that the mutagenic properties of OPPs lie intheir alkylation to DNA mainly by the molecular frag-ments containing methyl groups rather than those con-taining ethyl groups.Oxygen atom in phosphorylgroup may prompt the mutagenic ability induced byOPPs; However, the mutagenic ability may be de-creased by sulfur atom, the substitute of oxygen atomat the same site in OPPs structure, It was suggestedthat,among the most relevant fragments,themethoxyphosphinyl group appears as the commonstructural subunit responsible for the activities detect-ed in the Salmonella reversion assay, while the ethylthionop hosphinyl group a ppears as the descriptor ofnegative results;