文献类型： 外文期刊
第一作者： Yang, Shenglong
作者： Yang, Shenglong;Wang, Cuihua
作者机构：
关键词： PCR; aromatic hydrocarbons; Chlorella vulgaris; Toxicity
期刊名称：INDIAN JOURNAL OF GEO-MARINE SCIENCES （ 影响因子：0.496； 五年影响因子：0.605 ）
ISSN： 0379-5136
年卷期： 2017 年 46 卷 4 期
页码：
收录情况： SCI
摘要： Predicting ability based on the quantitative structure activity relationships (QSAR) model of unknown aromatic hydrocarbons toxicity is one of the tasks of security precaution. To establish the QSAR model between the physical and chemical properties of aromatic hydrocarbons and the inhibited activity of Chlorella vulgaris(C. Vulgaris), the optimized geometries, based on the 96 hr-EC50 of 25 aromatic hydrocarbons with C. Vulgaris were carried out at the B3LYP/6311G** level by density functional theory (DFT) calculation. With matlab2010(a) software, multiply linear regression(MLR) and three types principal components regression (PCR) methods were used to develop the QSAR model. Three methods were introduced to select the PCs, namely k-values(K), eigenvalue ranking(EV) and correlation ranking(CR) procedures. The different resutls then were compared. After eliminated one of the collinear descriptor and constants, 6, 1 and 4 PCs were select by K, EV, CR for PCR method respectively. LOO cross-validated coefficient (R-cv(2)) of training set to MLR,K-PCR,EVPCR,CRPCR were 0.673,0.817,0.874,0.907,the R-2 of prediction were 0.569,0.678,0.519,0.79,respectively.
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