有机磷酸酯对青海弧菌Q67毒性的构效关系
作者简介:
姜丹(1985-),女,硕士,研究方向:环境污染物对发光菌的急性毒性研究;E-mail:jiangdan.110@163.com
- 1. 河南师范大学化学化工学院, 新乡 453007;
- 2. 中国科学院高能物理研究所核分析技术重点实验室, 纳米生物效应与安全性重点实验室, 北京 100049;
- 3. 河南师范大学环境学院, 黄淮水环境与污染防治教育部重点实验室, 新乡 453007;
- 4. 中国科学院生态环境研究中心环境水质学国家重点实验室, 北京 100085
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(logD)和芳香环个数(NAr)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(quantitative structure-activity relationships,QSAR)模型。结果表明,15种有机磷酸酯的EC50在1.13×10-5~3.27×10-3 mol·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(logD)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=0.544)和预测能力(QEXT2=0.808,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。
Quantitative Structure-Activity Relationships between Acute Toxicity of Organophosphates and Vibrio qinghaiensis sp. -Q67
- 1. College of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, China;
- 2. Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Multi-discipline Initiative Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China;
- 3. Key Laboratory of Yellow River and Huai River Water Environment and Pollution Control, Ministry of Education, College of Environment, Henan Normal University, Xinxiang 453007, China;
- 4. State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China
- Received Date:
2013-01-29
Fund Project:
Abstract: 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 (NAr) were selected, and quantitative structure-activity relationships (QSAR) were established for EC50 of 15 organophosphates. The results showed that the EC50s of the organophosphates ranged from 1.13 10-5 to 3.27×10-3 mol· 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 (QCUM2=0.544) and prediction ability (QEXT2=0.808, RMSE=0.195) and could be used to predict the toxicity of organophosphates to Q67.
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