3D-QSAR Study on Toxicities of Substituted Phenols against Vibrio Qinghaiensis(Q67)

Ping Sun; Hui Liu; Guo Hua Zhao; Jun Tan; Fu Yang Wang

doi:10.4028/www.scientific.net/AMR.610-613.607

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 610-6133D-QSAR Study on Toxicities of Substituted Phenols...

3D-QSAR Study on Toxicities of Substituted Phenols against Vibrio Qinghaiensis(Q67)

Abstract:

To investigate the relationships between structures and toxicities of 16 substituted phenols against vibrio qinghaiensis (Q67), 3D-QSAR models were proposed by using comparative molecular field analysis (CoMFA) and molecular similarity index analysis (CoMSIA). The results suggest that the steric field of substituted group is the dominating factor for the toxicity. Two obtained models show fine stabilities and predictive abilities. Comaprably, the prediction ability of CoMFA model is slightly more advantageous than that of CoMSIA, which both can be used to predict the toxicity of these kinds of compounds, even to provide further theoretical guide about biological toxic mechanism of substituted phenols.

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Periodical:

Advanced Materials Research (Volumes 610-613)

Pages:

607-611

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.610-613.607

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Online since:

December 2012

Authors:

Ping Sun, Hui Liu, Guo Hua Zhao, Jun Tan, Fu Yang Wang

Keywords:

CoMFA, Comsia, Substituted Phenols, Toxicity (–lgEC₅₀)

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