Quantitative correlation of physical and chemical properties with chemical structure: Utility for prediction

摘要

A study was conducted to demonstrate quantitative correlation of physical and chemical properties with chemical structure. It was demonstrated that the establishment of quantitative correlations between diverse molecular properties and chemical structure was essential to assess and improve environmental, medicinal, and technological aspects of life. These were expressed as quantitative structure-property relationships (QSPR) that related physical, chemical, or physicochemical properties of compounds to their structures. A significant objective of the QSPR studies was to find a mathematical relationship between the property of interest and one or more descriptive parameters derived from the structure of the molecule. The descriptors used in the study included experimental properties or properties derived from readily available experimental characteristics of the structure or computed based on the structure.