Quantitative structure–activity relationships (QSARs) as a tool for predicting the sorption of organic chemicals in soils

摘要: The use of quantitative structure-activity relationships (QSARs) based on linear free-energy (LFERs), molecular connectivity (MC) indices, and more sophisticated quantum mechanical approaches, for predicting soil sorption coefficients is reviewed. nature energetics organic chemicals by soils are also briefly reviewed. On the basis data presented we may conclude that from large body physicochemical parameters, n-octanol/water partition coefficient (Kow) has been most successful in modeling chemicals. From set nonempirical parameters defined terms a compound's 2- or 3-dimensional structure can be derived any chemical without experimental efforts, MC indices have proven reliable easily available.