酚类化合物对硝化颗粒污泥活性抑制的定量结构-活性相关研究  

Study on quantitative structure-activity relationship of phenolic compounds' inhibition on activity of nitrifying granules

作　　者：魏翔[1,2] 伍永钢[2] 朱文斌[2] 任洪强[2] 

机构地区：[1]无锡市锡山区建设局,无锡214101 [2]南京大学环境学院污染控制与资源化研究国家重点实验室,南京210093

出　　处：《环境工程学报》2010年第8期1811-1814,共4页Chinese Journal of Environmental Engineering

基　　金：江苏省社会发展项目(BS2005050)

摘　　要：测定了酚类化合物对硝化颗粒污泥活性抑制的logIC50值,以量子化学参数为自变量,应用偏最小二乘法(PLS),建立了酚类化合物对硝化颗粒污泥活性抑制的定量结构-活性相关(QSAR)模型。模型所提取的PLS主成分所能解释的因变量总方差的比例Qc2um为0.820,表明模型具有较好的稳定性和预测能力。模型的结果表明,影响酚类化合物对硝化颗粒污泥活性抑制的主要因素是logkow、CCR和Ehomo,酚类化合物对硝化颗粒污泥活性抑制的logIC50随着分子logkow的增大而减小,随着Ehomo和CCR的增大而增大。The toxicities（logIC50） of phenolic compounds to nitrifying granules were determined.A quantitative structure-activity relationship（QSAR） model which could predict the inhibition of phenolic compounds on the activity of nitrifying granules was developed by applying quantum chemical descriptors and the octanol-water partitioning coefficients and using a partial least squares（PLS） algorithm.The cross-validated Q2cum value for the QSAR model of 0.820 indicates that the QSAR model is steady and has a good predicting ability.The QSAR results show that the main factors affecting the inhibition of phenolic compounds on the activity of nitrifying granules are logkow,CCR and Ehomo.The logIC50 values of inhibition increase with increasing CCR and Ehomo,and decrease with increasing logkow.

关 键 词：酚类化合物 定量结构-活性相关 量子化学参数 PM3算法 偏最小二乘法(PLS) 

分 类 号：X503.2[环境科学与工程—环境工程]