基于pp - LFER和QSAR模型预测聚二甲基硅氧烷-水分配系数
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.