Structure-toxicity relationship for aliphatic compounds using quantum topological descriptors

Mohajeri, A. and Dinpajooh, M. H. (2008) Structure-toxicity relationship for aliphatic compounds using quantum topological descriptors. Journal of Molecular Structure: THEOCHEM, 855 1-3: 1-5. doi:10.1016/j.theochem.2007.12.037


Author Mohajeri, A.
Dinpajooh, M. H.
Title Structure-toxicity relationship for aliphatic compounds using quantum topological descriptors
Journal name Journal of Molecular Structure: THEOCHEM   Check publisher's open access policy
ISSN 0166-1280
1872-7999
Publication date 2008-04-30
Sub-type Article (original research)
DOI 10.1016/j.theochem.2007.12.037
Volume 855
Issue 1-3
Start page 1
End page 5
Total pages 5
Editor C. E. Dykstra
A. J. Thakkar
M. Yanez
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Language eng
Subject 0306 Physical Chemistry (incl. Structural)
Formatted abstract
Quantitative structure-activity relationships were developed to predict the toxicological properties for various classes of aliphatic compounds on Tetrahymena pyriformis. On the basis of properties extracted from calculated wave functions we are able to reproduce the experimental sequence of toxicity for a data set of 88 aliphatic molecules. These properties have been evaluated at the bond critical points (BCP). We found that it is possible to relax common skeleton requirement in developing QSAR and compare BCP properties for very different molecular fragments. Thus, the properties derived from the topological analysis of the electron density have been used to model the toxicity data for different classes of aliphatic compounds. The final models were chosen on the basis of the squared correlation coefficients (R2), leave-one-out cross-validated regression coefficients (RCV2) and the coefficient of determination adjusted for the degree of freedom (Radj2). The obtained models can reproduce about 97% of variances in toxicity prediction for different class of aliphatic compounds.
Keyword Toxicity
Bond critical point
Aliphatic compounds
BCP space
Atoms in molecules
Q-Index Code C1
Q-Index Status Provisional Code

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Earth Sciences Publications
ERA 2012 Admin Only
 
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