An atom counting and electrophilicity based QSTR approach

Chattaraj, P. K. ; Roy, D. R. ; Giri, S. ; Mukherjee, S. ; Subramanian, V. ; Parthasarathi, R. ; Bultinck, P. ; Van Damme, S. (2007) An atom counting and electrophilicity based QSTR approach Journal of Chemical Sciences, 119 (5). pp. 475-488. ISSN 0253-4134

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Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single parameter models with a simple molecular descriptor, the number of atoms in the molecule, provide reasonable results. Better QSTR models with two parameters result when global electrophilicity is used as the second descriptor. In order to tackle both charge-and frontier-controlled reactions the importance of the local electro (nucleo) philicities and atomic charges is also analysed.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Atom Counting; QSTR; Electrophilicity; Conceptual DFT; Tetrahymena pyriformis
ID Code:71187
Deposited On:24 Nov 2011 09:20
Last Modified:18 May 2016 17:01

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