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USGS · 70006546

Linear solvation energy relationships: "rule of thumb" for estimation of variable values

James P. Hickey·Dora R. Passino-Reader
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Abstract

For the linear solvation energy relationship (LSER), values are listed for each of the variables (V i /100, π*, &beta m , α 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 present 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.

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James P. Hickey, Dora R. Passino-Reader. 2002-05-01. Linear solvation energy relationships: "rule of thumb" for estimation of variable values. https://doi.org/10.1021/es00022a012

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