Department of Science and High Technology (DiSAT), University of Insubria, Via Valleggio 11, Como, Italy.
Sci Total Environ. 2019 Mar 25;658:1056-1063. doi: 10.1016/j.scitotenv.2018.12.282. Epub 2018 Dec 19.
Estimating K (dissolved organic carbon/water partition coefficient) and D (dissolved organic carbon/water distribution coefficient) of neutral and ionizable organic chemicals is a crucial task for assessing mobility, modelling transport, environmental fate of a variety of chemicals and for evaluating their bioavailability in terrestrial and aquatic environments. A critical literature search of reliability-selected K and D values was performed to setup novel predictive relationships for K and D of neutral and ionizable organic chemicals. This goal was pursued by using: 1) LSER (linear solvation energy relationship) models to predict K for neutral chemicals using Abraham solute parameters calculated for different DOC sources (all DOC sources together, soil porewater, surface water, wastewater and Aldrich humic acid (HA)); 2) linear regressions for predicting D of organic acids from the octanol/water partition coefficient (Log K or Log P) and the dissociation constant (pKa), accounting separately for the contribution of the neutral and ionic fraction. The proposed models predicted Log K and D values within a root mean square deviation (RMSD) generally smaller than 0.3 log units.
估算中性和离子型有机化合物的 K（溶解有机碳/水分配系数）和 D（溶解有机碳/水分布系数）对于评估各种化学物质的迁移性、模拟迁移、环境归宿以及评估它们在陆地和水生环境中的生物可用性至关重要。本研究通过使用：1）线性溶剂化能量关系（LSER）模型，使用为不同 DOC 来源（所有 DOC 来源、土壤孔隙水、地表水、废水和 Aldrich 腐殖酸（HA））计算的 Abraham 溶质参数来预测中性化合物的 K 值；2）线性回归，根据辛醇/水分配系数（Log K 或 Log P）和离解常数（pKa）来预测有机酸的 D 值，分别考虑中性和离子部分的贡献，对中性和离子型有机化合物的 K 和 D 值进行预测。所提出的模型预测的 Log K 和 D 值的均方根偏差（RMSD）通常小于 0.3 个对数单位。
