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Study on aromatic hydrocarbons toxicity to <i>chlorella vulgaris</i> based on QSAR model

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Title Study on aromatic hydrocarbons toxicity to chlorella vulgaris based on QSAR model
 
Creator Yang, Shenglong
Wang, Cuihua
 
Subject PCR
Aromatic hydrocarbons
Chlorella vulgaris
Toxicity
 
Description 678-685
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/6-311G** 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 (R2CV) of training set to MLR,K-PCR,EVPCR,CRPCR were 0.673,0.817,0.874,0.907,the R2 of prediction were 0.569,0.678,0.519,0.79,respectively.
 
Date 2017-04-05T11:08:21Z
2017-04-05T11:08:21Z
2017-04
 
Type Article
 
Identifier 0975-1033 (Online); 0379-5136 (Print)
http://nopr.niscair.res.in/handle/123456789/41111
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJMS Vol.46(04) [April 2017]