Correlate the Toxicity of PAHs with Physical and Chemical Propertie QSAR Descriptors by PCR Method

Xiao Li Li; Xiao Peng Li; Yu Li

doi:10.4028/www.scientific.net/AMR.599.151

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 599Correlate the Toxicity of PAHs with Physical and...

Correlate the Toxicity of PAHs with Physical and Chemical Propertie QSAR Descriptors by PCR Method

Abstract:

The Quantitative Structure Activity Relationship (QSAR) was used to correlate eleven physical and chemical properties (GTCi, Vc, BP, MP, Hf, Tc, Pc, MW, MV, logK_OW and logK_OC) with toxicity of polycyclic aromatic hydrocarbons (PAHs). A multi-parameter regression model was conducted to simulate the toxicity of PAHs after minimization of the multicollinearity among the ion characteristics using principal component regression (PCR). The toxicity of PAHs increased with the positively correlated variables including GTCi, Vc, BP, MW, MV, logK_OW and logK_OC. The regression model provided the high simulate ability, with Nash-Suttcliffe simulation efficiency coefficients (NSC) of 0.89 for the modeling. The model may be successfully employed to predict the toxicity of PAHs and be used for further analysis.

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Periodical:

Advanced Materials Research (Volume 599)

Pages:

151-154

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.599.151

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Online since:

November 2012

Authors:

Xiao Li Li*, Xiao Peng Li, Yu Li

Keywords:

Polycyclic Aromatic Hydrocarbons (PAHs), Principal Component Analysis (PCA), Principal Components Regression (PCR), QSAR

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