分子电距矢量用于氯代苯类化合物毒性的预测  

Prediction of Toxicity of Chlorobenzenes Compound by MEDV Method

作　　者：吕俊杰[1] 张生万[2] 杜文[1] 曹晓峰[3] 

机构地区：[1]山西大学化学化工学院,山西太原030006 [2]山西大学生命科学与技术学院,山西太原030006 [3]山西医科大学基础医学院,山西太原030001

出　　处：《山西师范大学学报（自然科学版）》2007年第4期67-70,共4页Journal of Shanxi Normal University(Natural Science Edition)

基　　金：山西省科委攻关项目(2006031204)

摘　　要：通过对18个氯苯类化合物的分子电距矢量(MEDV)与其分子毒性关系进行关联,建立多元线性回归方程:-lgIC50=3.3377+3.2080v1+1.1453v2-0.5353v3-0.0571v6+0.3118v8,R为0.9420.随后采用留一法(LOO)交叉检验(CV)、内部模型验证法对其进行了验证,结果表明,该模型具有良好的稳定性和预测能力,在一定程度上阐明了氯苯类化合物与其分子电性距离矢量之间的关系.Multiple linear regression equation is built by establishing the relationship between the MEDV of 18 molecules of chlorobenzenes compound and toxicity of its molecules. The equation is - lg IC50 = 3. 3377 ＋ 3. 2080v1 ＋ 1. 1453v2 - 0. 5353vs - 0. 057 1 v6 ＋ 0. 3118vs, R = 0. 9420. Consequently, verification is carried out with the methods of cross validation with leave-one out of procedure, and inside model verification. It is concluded that this model has the fine stability and forcasting ability. To some extent,it can tell the relations between the chlorobenzenes compound and MEDV of its molecules.

关 键 词：MEDV 氯苯类化合物 毒性 多元线形回归方程 

分 类 号：O6-04[理学—化学]