作　　者： ; ; ; ;

机构地区： 江西农业大学理学院

出　　处： 《生态毒理学报》 2012年第4期373-380,共8页

摘　　要： 为了更加准确和便捷地预测各种取代酚类化合物的急性毒性,以淡水发光菌Q67(Vibrio qinghaiensis sp.-Q67)为受试生物,测定了15种典型取代酚的急性毒性;采用logD(正辛醇/水分配系数),LUMO(分子最低空轨道能)和MW(分子量)等取代酚的7种主要结构参数,利用偏最小二乘回归法建立了定量结构-活性相关(quantitative structure-activity relationships,QSAR)模型。结果表明,15种取代酚的EC_(50)在5.76×10^(-6)～1.27×10^(-3)mol·L^(-1)之间,且有很好的剂量-效应关系;QSAR模型的主成分分析显示,-logEC_(50)与logD、LUMO和MW值正相关,且logD对模型的贡献最大,即越容易与Q67菌结合的酚类化合物对其的急性毒性越大;建立的QSAR模型具有较好的预测能力(Q^2_(EXT)=0.91,RMSE=0.49)和较高的稳定性(Q^2_(CUM)=0.58),能够用于预测其他酚类化合物对Q67菌的急性毒性。 To predict the acute toxicity of substituted phenols quickly,accurately and conveniently,the toxicity of fifteen typical substituted phenols was tested using Vibrio qinghaiensis sp.-Q67,and QSAR（quantitative structure-activity relationships） model was established through partial least squares regression based on seven molecular structural descriptors of the fifteen substituted phenols,including logD（octanol/water partition coefficient）,LUMO（the energy of the lowest unoccupied molecular orbital）,MW（molecular weight） and et al..Results showed that the EC_（50） values of the fifteen substituted phenols ranged from 5.76×10^（-6） to 1.27×10^（-3） mol·L^（-1）,showing good dose-effect relationships.A positive correlation of-logEC_（50） with logD,LUMO and MW was observed during the principle component analysis,and logD was the greatest contributor,which indicated that substituted phenols with greater affinity to Q67 had greater toxicity.The built QSAR model demonstrated good prediction ability（Q^2_（EXT）=0.91,RMSE =0.49） and high stability（Q^2_（CUM）=0.58）,and it can be applied to predict the acute toxicity of other substituted phenols with similar structure to Vibrio qinghaiensis sp.-Q67.

关 键 词： 取代酚 淡水发光菌 偏最小二乘 定量构效

领　　域： [环境科学与工程]