摘要
将有机磷杀虫剂分子当作一个多自由度弹簧-质量振动系统处理,用机械振动理论方法计算出分子系统的自由振动固有频率,选择其中的基频和总频作为分子结构信息指数,构建QSAR数学模型:logLD50=a+bW0+cΣWi.通过多元回归分析,得到有机磷杀虫剂的定量结构-毒性相关模型:logLD50=-10.2290-17.0472W0+2.0664ΣWi(n=47,r=0.9444,s=0.2628,F=182).用该模型计算了47种有机磷杀虫剂分子的急性毒性指标LD50值,计算结果与实验结果的平均绝对误差小于0.22,优于其它方法的研究结果.
A organophosphorus insecticide moleculer is treated as a system of multi-free twisting vibration.The natural frequencies with twisting vibration were calculated by means of machanical vibration theory and method. The basis frequency and sum-frequency was used as structure index. The model was established about quantitative structure-toxicity relationships (QSTR) of a series of organophosphorus insecticides: logLD_(50)=-10.229 0-17.047 2 W_(0)+ 2.066 4W_(i)(n=47, r=0.944 4, s=0.262 8, F=182).The model was used to calculate of acute toxicity (LD_(50)) for the prediction on toxicity about organophosphorus insecticides:The results predicted are compared with the results tested, the mean absolute error is low than 0.22.
出处
《湘潭大学自然科学学报》
CAS
CSCD
2004年第3期77-82,共6页
Natural Science Journal of Xiangtan University
基金
湖南省有机化学重点学科资助项目(湘教[2001]197号)
