Table of Contents
Organic Chemistry International
Volume 2010 (2010), Article ID 545087, 17 pages
Research Article

A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis

1Department of Chemistry, University of Kashmir, Srinagar, Kashmir 190006, India
2Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal 721 302, India

Received 9 September 2010; Revised 16 November 2010; Accepted 15 December 2010

Academic Editor: Pierre Esteves

Copyright © 2010 Altaf Hussain Pandith et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Table S1 contains the calculated HOMO energies, LUMO energies, ionization energies, electron affinities, electronegativities, hardness and chemical potential of 171 aliphatic electron acceptors. Table S2 describes the same as Table S1 for 81 aliphatic electron donors. Electrophilicity (ω), energy of lowest unoccupied molecular orbitals (ELUMO), log P, observed and calculated values of pIGC50 for the complete set of aliphatic acceptor and donor compounds with Tetrahymena pyriformis are depicted in Table S3 and Table S4.

  1. Supplementary Tables