Journal :   Asian Journal of Research in Chemistry

Volume No. :   10

Issue No. :  5

Year :  2017

Pages :   626-628

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Modeling of Acute Toxicity of Phenol Derivatives using Computational Methods



Address:   Sameer Dixit1*, Arun K. Sikarwar2
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
DOI No: 10.5958/0974-4150.2017.00105.5

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.
KEYWORDS:
Acute Toxicity, QSAR, QSPR, 3D MoRSE descriptors, Q Factor, PE, PSE, SPRESS.
Cite:
Sameer Dixit, Arun K. Sikarwar. Modeling of Acute Toxicity of Phenol Derivatives using Computational Methods. Asian J. Research Chem. 2017; 10(5): 626-628.
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