摘要
摘要：以淡水发光菌Q67为受试生物，结合微孔板高通量检测技术，测定了15种常见有机磷酸酯的毒性，同时选用极化率（P）、分子表面积（TSA）、正辛醇／水分配系数（10gD）和芳香环个数（N。，）等有机磷酸酯的7种分子结构描述符，采用偏最小二乘回归分析方法建立了15种有机磷酸酯对Q67发光菌毒性的定量结构活性相关（quantitativestructure—activityrelationships，QSAR）模型。结果表明，15种有机磷酸酯的EC50在1．13×10-5～327×10-3mol·L-1之间。在7个结构变量中，4个变量发挥主要作用。其中分子极化率（P）在有机磷酸酯类污染物对发光菌的急性毒性中发挥重要作用，推断发光菌中的荧光素酶及其辅酶是其主要作用位点；脂溶性00gD）越大的化合物越较易穿过细胞膜，进而使Q67发光菌的毒性效应增大；芳香环数（NAr）越多，有机磷酸酯对发光菌的急性毒性越大；对分子结构类似的有机磷酸酯，其Q67发光菌的毒性效应随TSA值的增大而增强。利用所构建的构效关系模型，其稳定性（QCUM2=0544）和预测能力（Q2EXT=0808，RMSE=0．195）较好，可用来预测有机磷酸酯对Q67发光菌的急性效应。
The acute toxicity of organophosphate to Vibrio qinghaiensis sp.-Q67 was tested using a 96-well microplate. Molecular descriptors of organophosphates such as polarizability(P),molecular surface area(TSA),octanol / water partition coefficient(logD) and number of aromatic rings(N Ar) were selected,and quantitative structure-activity relationships(QSAR) were established for EC 50 of 15 organophosphates. The results showed that the EC 50 s of the organophosphates ranged from 1. 13 10-5to 3. 27 ×10-3mol·L-1. Among 7 molecular descriptors,P played an important role,indicating the possible toxic mode of action(MoA) could be through interaction between contaminants and luciferase or its cofactors. Increasing of logD resulted in stronger toxicity,indicating contaminants with higher hydrophobicity were likely more cell permeable. More aromatic rings corresponded to more toxic action as well as higher TSA enhanced the toxicity. The constructed QSAR model had stability(Q2 CUM =0. 544) and prediction ability(Q2 EXT = 0. 808,RMSE = 0. 195) and could be used to predict the toxicity of organophosphates to Q67.
出处
《生态毒理学报》
CAS
CSCD
北大核心
2014年第1期71-80,共10页
Asian Journal of Ecotoxicology
基金
国家高技术研究发展计划(863计划)2012AA06A302
国家自然科学基金20871042
教育部高等学校博士学科点专项科研基金20104104110004
河南省教育厅自然科学研究基金2011A150019和2008B430012
关键词
有机磷酸酯
发光菌
定量构效
organophosphates
Vibrio qinghaiensis sp.-Q67
QSAR
