LINEAR SOLVATION ENERGY RELATIONSHIPS - RULES OF THUMB FOR ESTIMATION OF VARIABLE VALUES

For the linear solvation energy relationship (LSER), values are listed for each of the variables (V(i)/100, pi*, beta-m, alpha-m) for fundamental organic structures and functional groups. We give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper presents the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.