On the Role of Polarizability in Chemical−Biological Interactions
Corwin H. Hansch, Wayne E. Steinmetz, Albert J. Leo, Suresh Babu Mekapati, Alka Kurup, David A. Hoekman · Journal of Chemical Information and Computer Sciences · 2002
This report considers the importance of electronic effects in their role in the QSAR of chemical-biological interactions. The problem of accounting for polarizability effects in ligand-substrate interactions is discussed in terms of molecular polarizability (MR) and NVE (number of valence electrons) using additive values for valence electrons. The two approaches give essentially the same result in examples of frog nerve toxicity and examples of nerve toxicity with rabbits and cockroaches. The point is made that no matter how one approaches QSAR, electronic interactions must be considered if we are to begin to develop a science of chemical-biological interactions.