Quantitative Structure-Toxicity Relationship for Predicting Acute Toxicity of Alkylbenzenes

Zhi Xiang Zhou; Yang Hua Liu

doi:10.4028/www.scientific.net/AMM.665.571

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 665Quantitative Structure-Toxicity Relationship for...

Quantitative Structure-Toxicity Relationship for Predicting Acute Toxicity of Alkylbenzenes

Abstract:

Acute toxicity is an important toxicological endpoint which poses a great concern being the major determinants of health problem, a quantitative structure toxicity relationship (QSTR) study was performed for the prediction of the acute toxicity of alkylbenzenes. The molecular descriptors of alkylbenzenes have been calculated with semi-empirical AM1 and E-dragon methods, and QSTR model for mice via the oral LD₅₀ model of alkylbenzenes was developed using multiple linear regression (MLR) analysis.

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Periodical:

Applied Mechanics and Materials (Volume 665)

Pages:

571-574

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.665.571

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Online since:

October 2014

Authors:

Zhi Xiang Zhou*, Yang Hua Liu

Keywords:

Acute Toxicity, Alkylbenzenes, Multiple Linear Regression (MLR), Quantitative Structure Toxicity Relationship (QSTR)

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