We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
An atom counting and electrophilicity based QSTR approach.
- Authors
Chattaraj, P. K.; Roy, D. R.; Giri, S.; Mukherjee, S.; Subramanian, V.; Parthasarathi, R.; Bultinck, P.; Van Damme, S.
- Abstract
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.
- Subjects
ALIPHATIC compounds; TETRAHYMENA pyriformis; ATOMS; MOLECULES; ALKANES
- Publication
Journal of Chemical Sciences, 2007, Vol 119, Issue 5, p475
- ISSN
0974-3626
- Publication type
Article
- DOI
10.1007/s12039-007-0061-1