Development of a quantitative structure–activity relationship model for predicting quantum yield of hydroxyl radical generation from organic compounds

Abstract

Organic compounds are capable of generating hydroxyl radicals (•OH) through its excited triplet states in natural water. It is of significance to reveal the underlying mechanism of the generation and...

Predicting rejection of emerging contaminants through RO membrane filtration based on ANN-QSAR modeling approach: trends in molecular descriptors and structures towards rejections

“…In the QSAR method, theoretical descriptors are a group of numerical indices that are associated with the structure of molecules and encode information about the structure. 24–26 There is a variety type of descriptors such as the number of walks and paths, topological descriptors, three-dimensional MoRSE descriptors, standing for molecular representation of structures based on Electronic diffraction; and counting of functional groups. 27–30…”