Versatile in silico modeling of partition coefficients of organic compounds in polydimethylsiloxane using linear and...

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. This is an attempt to combine conventional linear method and popular nonlinear algorithm for the estimation of partition coefficients between PDMS and different environmental media. All of the developed models showed satisfactory goodness-of-fit with high adjusted correlation coefficient (R²_adj) and were validated to be robust, stable and predictable by various internal and external validation techniques, deriving a wide series of statistical checks. Moreover, it was found that hydrophobicity, polarizability, charge distribution and molecular size of compounds contributed significantly to the model development by interpreting the selected descriptors. Based on the broad applicability domains (ADs), the current study provides suitable tools to fill the experimental data gap for other compounds and to help researchers better understand the mechanistic basis of adsorption behavior of PDMS.