摘要
采用半经验的分子轨道AM1方法中的MOPAC软件包计算了55种在油田废水中易于检出的取代苯系物的分子轨道能(EHOMO,ELUMO,ENHOMO,ENLUMO)、分子生成热(△H0f)和偶极矩(μ)等量化参数,结合一阶价分子连接性指数(1XV)和正辛醇/水分配系数(logP)与实验所得发光菌的半数活性浓度(EC50)成功建立了多参数定量-结构活性关系模式.在分类建模的基础上,又获得了仅包含1XV和EHOMO两个参数的55种取代苯系物的定量结构-活性相关模式.探讨了不同取代基的毒性作用机制.结果表明,量化参数与物化参数结合能够很好地预测油田废水中具有不同取代基团的取代苯系物的生物活性,预测模式中量子化学参数的出现有利于深入探讨油田废水中有机污染物的毒性效应.
The quantum parameters of energy of highest occupied molecular orbital (EHOMO), energy of lowest unoccupied molecular orbital (ELUMO), energy of next highest occupied molecular orbital (ENHOMO), energy of next lowest unoccupied molecular orbital (ENLUMO), heat of molecular formation(ΔHf0) and dipole moment (μ) of 55 substituted benzenes are calculated based on MOPAC software of molecular orbital AM1 method. The QSAR model of multiple descriptors was established by the above parameters and the parameters of first-order valence-corrected molecular connectivity index (1Xv), octanol-water partition coefficient (logP), observed 30 min-EC50 values of photobacteria. The QSAR model of 55 substituted benzenes was also established by two parameters of 1XV and EHOMO. The toxicity mechanism of different substitutions was discussed. Results showed that the combination of quantum and physio-chemical parameters was very useful in predicting biological activity of substituted benzenes in oilfield wastewater. The quantum parameters were ideal parameters in describing the toxicity of organic compounds in oilfield wastewater.
出处
《应用生态学报》
CAS
CSCD
2002年第4期471-475,共5页
Chinese Journal of Applied Ecology
基金
中国科学院知识创新工程资助项目(KZ-G-2-401).
