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Asian Journal of Research in Chemistry
Year : 2017, Volume : 10, Issue : 5
First page : ( 626) Last page : ( 628)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2017.00105.5

Modeling of Acute Toxicity of Phenol Derivatives using Computational Methods

Dixit Sameer1,*, Sikarwar Arun K.2

1Department of Chemistry, M. J. P. Govt. Polytechnic College, Khandwa, Madhya Pradesh (INDIA)

2Department of Chemistry, Govt. Home Science P. G. College Hoshangabad, Madhya Pradesh (INDIA)

*Corresponding Author E-mail: dixitsameer1@rediffmail.com

Online published on 26 March, 2018.

Abstract

A Quantitative structure-Property relationship (QSPR) model was developed for prediction of Acute Toxicity of phenol derivatives. Excellent results have been obtained while multiple linear graph methods have been to calculate LC50 of phenol derivatives. In order to build linear relationship and test model for log 1/LC50, the 23 compound data sets was used as training to build model. Finally with the selected eight different descriptors, we will build linear models using the training data sets and correlation coefficient is 0.821334, r2 is 0.67459 were obtained. Several statistical parameters like PE, PSE, SPRESS, PRESS, SSY, LSE validate the model.

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Keywords

Acute Toxicity, QSAR, QSPR, 3D MoRSE descriptors, Q Factor, PE, PSE, SPRESS.

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