QSTR mathematical models for the toxicity of aliphatic carboxylic acids on tetrahymena pyriformis

Abstract

The present work represents an attempt to improve QSTR models for aquatic toxicity of 3838 aliphatic carboxylic acids tested in the Tetrahymena pyriformis population growth assay, using the topological index ZEP and the following nine main electrotopological and molecular descriptors: acidic dissociation constant, 1-octanol/water partition coefficient, the energy of the lowest unoccupied molecular orbital, acidic dissociation constant, molar refractivity, refraction index, surface tension, polarizability and, electrotopological states. Several different relations between toxicity [loglog(IGC50-1)] and the molecular and topological properties were examined, and a group of multiple linear regression models with high fitness scores were generated.