QSAR investigation of benzene toxicity to fathead minnow using molecular connectivity

The topological methods of molecular connectivity and kappa shape analysis have been applied to a set of 65 substituted benzenes and their toxicities to fathead minnow Pimephales promelas. The three variables 1χ, 1kα and 6χvp along with an ortho/para-dinitro indicator variable yield a QSAR equation with r = 0.940, s = 0.26 and F = 114. This equation is then used to estimate toxicities for 22 compounds not in the original data set. Twelve of the predicted compounds contain substituents in the original data set but 10 contain substituents new to the data, including fluoro-, cyano- and acyl-.