摘要
采用比较分子力场分析描述子表征了133个苯酚类化合物对梨型四膜虫的毒性,从133个化合物中随机选取113个作为训练集建立CoMFA模型,其余的20个化合物作为检验集用于评价模型的预测能力,毒性与立体场和静电场的相互关系用三维等高线图直观显示,结果表明苯环上取代基给电子能力的大小和取代基团体积的大小对化合物的毒性均有直接影响.模型的交互验证相关系数(q2)为0.660,相关系数(R2)和标准偏差分别为0.924和0.215,最佳主成分数PC为8,F统计值为158.960,具有较好的预测能力.
A three-dimensional QSAR （3D-QSAR） model for predicting the toxicities of 133 phenols to tetrahymena Fyriformis is constructed by comparative molecular field analysis （ CoMFA ） based on the aligmnent procedure. In order to validate the stability and predictive ability of the model, 113 compounds from all 133 compounds are selected as an internal training set and the other 20 compounds as external testing set. Moreover, the steric and electrostatic contour maps obtained by the CoMFA method are correlated to the toxicifies of phenols for the electronic property and volumes of the substituents on molecular skeleton. A 8- principal-component （PC） model, with the LOO cross validation correlation coefficient （q^2） of 0. 660 and the calibrated correlation coefficient （r^2） of 0. 924 and the standard error （S） of 0. 215 and Fisher＇statistic （F） of 158. 960, is developed. It is shown that the model is statistically significant and has a good predictive capacity.
出处
《桂林工学院学报》
北大核心
2006年第4期538-542,共5页
Journal of Guilin University of Technology
基金
广西高校百名中青年学科带头人资助计划项目(桂教人2003[97])
广西"新世纪十百千人才工程"专项资助项目(2003208)
全国优秀博士学位论文作者基金(200355)
