Electrophilicity as a possible descriptor for toxicity prediction

Electrophilicity is one of the cardinal chemical reactivity descriptors successfully employed in various molecular reactivity studies within a structure–activity relationship parlance. The applications of this quantity in the modeling of toxicological properties have inspired us to perform a more exhaustive study in order to test and/or to validate the application of electrophilicity in assessing its chemical and toxicological potential. For this reason the toxicity of a large data set of molecules comprising 252 aliphatic compounds on the Tetrahymena pyriformis is studied. A quantitative structure–activity relationship analysis enabled us to model toxicity in terms of global and local electrophilicities, which provide a reasonably good prediction of aliphatic toxicity. It is heartening to note that the global and local electrophilicity values together can explain the toxicity of a large variety of aliphatic compounds nicely without resorting to any other descriptor or other microscopic/macroscopic physicochemical properties as is the situation in all other QSAR studies.

Electrophilicity is one of the prime chemical reactivity descriptors successfully employed in various reactivity studies and QSAR parlance. The application of this quantity in the modeling of toxicological properties has inspired us to perform a more exhaustive study in order to test and/or validate the application of the electrophilicity and its local counterpart. For this reason, the selection of a large data set (252 aliphatic compounds) on toxicity in the Tetrahymena pyriformis is commenced. This enabled us to model toxicity obtained by global and local electrophilicity values, which provide a reasonably good prediction of aliphatic toxicity.Figure optionsDownload as PowerPoint slide