摘要
The DFT-B3LYP method,with the basis set 6-311G,was employed to calculate the molecular geometries and electronic structures of 45 nitroaromatic compounds.EHOMO、ELUMO、μ、ΔQR and V were selected as quantum chemical descriptors.The acute toxicity of these compounds to tetrahymena pyriformis along with the above descriptors was used to establish the quantitative structure-activity relationship(QSAR).The variables were reduced using stepwise multiple regression(SMR)method for the training set,and the statistical results indicated that the correlation coefficient and cross validation using leave-one-out(LOO)were 0.941and 0.862,respectively.To validate the predictive power of the resulting model,external validation was performed with R2ext and Q2extvalues of 0.914 and 0.824,respectively.These showed that the QSAR model had good stability and predictability.The study indicated that the acute toxicity increase with the increase of the volume and the decrease of the energy of the lowest unoccupied orbit.The substituted groups which have strong electron-accepting ability would enhance the toxicity.
The DFT-B3LYP method, with the basis set 6-311G^＊＊, was employed to calculate the molecular geometries and electronic structures of 45 nitroaromatie compounds. EDOMO、ELUMO、μ、△QR and V were selected as quantum chemical descriptors. The acute toxicity of these compounds to tetrahymena pyriformis along with the above descriptors was used to establish the quantitative structure-activity relationship（ QSAR）. The variables were reduced using stepwise multiple regression（ SMR）method for the training set ,and the statistical results indicated that the correlation coefficient and cross validation using leave-one-out（LOO）were 0.941and 0.862 ,respectively. To validate the predictive power of the resulting model ,external validation was performed with Rext^2,and Qext^2 ,values of 0.914 and 0.824, respectively. These showed that the QSAR model had good stability and predictability. The study indicated that the acute toxicity increase with the increase of the volume and the decrease of the energy of the lowest unoccupied orbit. The substituted groups which have strong electron-accepting ability would enhance the toxicity.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2009年第2期234-238,共5页
Chemical Research and Application
基金
江苏省滩涂生物资源与环境保护重点建设实验室开放基金资助课题(JLCBE07025)
江苏省“青蓝工程”
江苏省“333”工程资助
