氯代二苯并呋喃(PCDFs)毒性的QSAR研究  

A QSAR study of polychlorinated dibenzo-p-furans toxicity

作　　者：星炯浩[1] 张运陶[1] 

机构地区：[1]西华师范大学应用化学研究所,四川南充637002

出　　处：《化学研究与应用》2008年第1期62-66,共5页Chemical Research and Application

摘　　要：The quantitative structure activity relationship(QSAR) of 32 polychlorinated dibenzo-p-furans toxicity is set up with some quantum-chemical parameters calculated by HyperChem7.0 and self-designed structure descriptor codes.The quantum-chemical parameters(Ehomo,Ehomo1,Elumo,logP),the structure descriptor codes(R1,R9) are selected by stepwise regression.The predicting model has a correlation coefficient(R) of 0.9451 and standard error(s) of 0.5172.The performance of the QSAR equation is tested by leave-one-out procedure(LOO),and the correlation coefficient R and standard error(s) are 0.9381 and 0.5448 respectively.It shows that the QSAR model has good stability and predictability.The study indicates that the quantum-chemical parameters(Ehomo,Ehomo1,Elumo,logP) are important factors that can influence the compound toxicity.The toxicity of the compound would reduce when R1and R9 exist.The quantitative structure activity relationship （QSAR） of 32 polychlorinated dibenzo-p- furans toxicity is set up with some quantum - chemical parameters calculated by HyperChem7. 0 and self - designed structure descriptor codes. The quantum - chemical parameters （Ebomo, Ehomol, Elumo, logP）, the structure descriptor codes （R1, R9 ） are selected by stepwise regression. The predicting model has a correlation coefficient （R） of 0. 9451 and standard error （s） of 0. 5172. The performance of the QSAR equation is tested by leave - one - out procedure （ LOO ）, and the correlation coefficient R and standard error （s） are 0. 9381 and 0. 5448 respectively. It shows that the QSAR model has good stability and predictability. The study indicates that the quantum - chemical parameters （Ebomo, Ehomol, Elumo, logP） are important factors that can influence the compound toxicity. The toxicity of the compound would reduce when R1 and R9 exist.

关 键 词：氯代二苯并呋喃 量化参数 结构编码 定量构效关系 

分 类 号：O621.13[理学—有机化学]