Versatile in silico modeling of partition coefficients of organic compounds in polydimethylsiloxane using linear and nonlinear methods
Abstract(#br)Environmental fate, behavior and effects of hazardous organic compounds have recently received great attention in diverse environmental phases, including water, atmosphere, soil and sediment. Considering polydimethylsiloxane (PDMS) fibers were validated for the wide application in the determination of partition behavior in passive sampling, in this work, several in silico models were established to predict PDMS-water ( K PDMS-w ), PDMS-air ( K PDMS-a ) and PDMS-seawater partition coefficients ( K PDMS-sw ) of diverse chemicals.