Toxicity modeling of aliphatic ethers using topological and information indices
Basheerulla Shaik, Jyoti Prakash Singh, Izhar Ahmad, Vijay K. Agrawal · Zenodo (CERN European Organization for Nuclear Research) · 2011
Department of Applied Science, National Institute of Technical Teachers' Training & Research, Shamla Hills, Bhopal-462 002, Madhya Pradesh, India E-mail : [email protected] Department of SHM, Amrapali Institute of Technology & Sciences, Shiksha Nagar, Lamachaur, Haldwani-263 139, Uttarakhand, India E-mail : [email protected] QSAR and Computer Chemical Laboratories, A. P. S. University, Rewa-486 003, Madhya Pradesh, India Manuscript received 01 November 2010, accepted 02 November 2010 The paper describes QSTR study for prediction of toxicity of a set of 21 aliphutic ethers. A detailed regression analysis of the training and test sets indicated that the best model is the two variable model for modeling the toxicity. The results are critically discussed using variety of statistical parameters.