基于QSAR和ICE模型的磺胺类药物的水质基准研究  

Development of Water Criteria of Sulfonamides Based on QSAR and ICE

作　　者：孟庆曾 王斌[1] 余刚[1] 黄俊[1] 邓述波[1] 

机构地区：[1]清华大学环境学院POPs研究中心,北京100084

出　　处：《环境科学与技术》2015年第4期170-175,共6页Environmental Science & Technology

基　　金：国家"863"项目(2013AA06A305);国家自然科学基金(21207076);清华大学自主科研项目

摘　　要：药物水环境污染是一个严重的环境问题,引起了人们越来越多的关注。磺胺类药物是一类广泛使用的药物。文章应用水质毒性快速检测仪测定一系列磺胺类药物的发光菌毒性,建立发光菌毒性QSAR模型,从而解决ICE模型的基准物种毒性数据缺失的问题。基于发光菌毒性测试和QSAR、ICE毒性估算方法获得更多毒性数据,初步推导了保护水生生物的磺胺类化合物的水质基准,并为建立更加具有生态统计学意义的物种敏感性分布(SSD)模型提供一定的数据支撑。同时,结合国内外水环境中磺胺类药物的暴露水平,对我国磺胺类药物的风险水平做了初步评估,其中磺胺甲恶唑、磺胺嘧啶和磺胺喹恶林的风险较高。Water pollution caused by pharmaceuticals has been recognized as an environmental threat, and received increasing attention over the past years. Sulfonamides are a category of widely used pharmaceuticals. This study determined the luminescent bacteria toxicities of sulfonamides. The quantitative structure-activity relationship （QSAR） model was developed to estimate the toxicity of other target sulfonamides, in order to solve the insufficient toxicity data problem of reference species for the interspecies correlation estimation （ICE）. Based on the toxicity test and QSAR ＆ ICE models, sufficient species toxicity data were estimated, and then water quality criteria were calculated. This study can also support development of the species sensitivity distributions （SSDs） with greater statistical significance and ecological meaning. Combined with the exposure concentrations of sulfonamides in the water environment of China and other countries, this study has given a preliminary risk assessment of sulfonamides in China. Among the sulfonamides of this study, sulfadiazine, sulfamethoxazole and sulfaquinoxaline have a high risk to the water ecosystem.

关 键 词：发光菌 磺胺 定量结构活性相关 种间相关估算 水质基准 

分 类 号：X820[环境科学与工程—环境工程]