有机化合物

Abstract(#br)Obtaining accurate measurements of the partition coefficients between sorbent materials and water is of major importance for the analysis of the adsorption behavior and dissolved concentrations of organic compounds in the environment. In the passive-sampling approach, polydimethylsiloxane (PDMS) has a wide range of applications. Therefore, we established a poly-parameter linear-free energy relationship (pp-LFER) and a quantitative structure-activity relationship (QSAR) model to predict the log K PDMS-w values for a large dataset of 290 organic chemicals from 11 diverse classes.

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.