Beyond physical properties—Application of Abraham descriptors and LFER analysis in agrochemical research

Abstract

This paper provides an overview of the Abraham approach to the determination of molecular descriptors for agrochemicals, and their potential in defining bioavailability related property-profiles and processes. The prediction of Abraham descriptors from structure has been demonstrated using agrochemical products and a simple guide to bioavailability defined in terms of the McGowan volume descriptor V (⩽3), the hydrogen bond acidity descriptor A (⩽1), and the hydrogen bond basicity descriptor, B (⩽3). The use of measured physical property data to yield experimental descriptors is illustrated for 28 representative agrochemicals. Experimental descriptors were used to derive linear free energy relationships for soil binding and root uptake, to provide insights to these processes.