氯代二苯并呋喃(PCDFs)毒性的QSAR研究

A QSAR study of polychlorinated dibenzo-p-furans toxicity

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.