烷基酚对斜生栅藻的毒性效应及构效相关研究

以斜生栅藻细胞的生长状况为指标,研究8种烷基酚对斜生栅藻(Scenedesmus obliquus)的急性毒性效应,采用Mopac软件PM3法计算化合物的多种理化参数,运用SPSS软件进行相关回归分析,对烷基酚类化合物的96h EC50进行构效相关研究(QSAR),并探讨了化合物的生物蓄积性.研究结果表明:化合物毒性随着烷基碳数的增多而加强,对于同分异构体,一般间位取代基的毒性大于邻位取代基的毒性.化合物的毒性在一定程度上会受到化合物的立体效应、电性效应的影响,但与亲脂性参数Kow呈显著抛物线相关(r=0.938,n=8),对叔丁基酚、4-辛基酚、4-壬基酚能在人类重要的食物链中发生生物蓄积,对人类危害较大.

Toxic Effect of Restrain Growth of Scenedesmus Obliquus by Alkyl Phenols and the QSAR Study

The acute toxicities of 8 alkyl phenols on the Scenedesmus obliquus' growth were studied.Besides,we probed the quantiative structureactivity relationships,or QSARs on toxicity data by applying 7 kinds of physicochemical parameters that were calculated using PM3 contained in the semi-empirical molecular orbital package(MOPAC) and by using software SPSS to have regressional analysis.At last the chemicals' biology cumulation characters were evaluated.The study indicated that the compound's toxicity increased with the number of carbon of alkyl and the toxicity of m-substituent was greater than that of o-substituent.The alkyl phenols' toxicity were related with their electronic and steric parameters to some extent,while they were highly related with the parameter Kow in parabola relationship(r=0.938,n=8).Being more easily cumulated by biology than the other 5 chemicals,P-tert-Butylphenol,4-octylphenol and 4-nonylphenol were more harmful to human beings.