A linear solvation energy relationship model of organic chemical partitioning to dissolved organic carbon.
A linear solvation energy relationship model of organic chemical partitioning to dissolved organic carbon.
复制标题
有机化学分配与溶解有机碳的线性溶剂化能量关系模型。
DOI：
10.1002/etc.610
复制
发表时间：
2011
影响因子：
4.1
通讯作者：
DiToro,DominicM
中科院分区：
文献类型：
--
作者：
Kipka,Undine;DiToro,DominicM
在环境风险评估中，预测污染物与颗粒物和溶解有机物的关系对于确定化学品的归宿和生物利用度至关重要。迄今为止，在许多多介质传输模型中考虑了污染物与颗粒有机物的关联，但由于缺乏可靠的模型或实验数据，溶解有机物的影响通常被忽略。溶解有机碳的分配系数（KDOC）可用于估计与溶解有机物相关的污染物的分数。将KDOC与辛醇-水分配系数（KOW）联系起来的模型对于环境中许多类型的溶解有机碳并不成功。相反，线性溶剂化能的关系，提出了模拟与溶解的有机物的化学品的关联。然而，需要更多的化学差异KDOC数据来产生更稳健的模型。对于腐殖酸溶解有机碳，线性溶剂化能关系预测logKDOC的均方根误差为0.43。Environ.毒理学. 2011;30：2023-2029。© 2011 SETAC
Predicting the association of contaminants with both particulate and dissolved organic matter is critical in determining the fate and bioavailability of chemicals in environmental risk assessment. To date, the association of a contaminant to particulate organic matter is considered in many multimedia transport models, but the effect of dissolved organic matter is typically ignored due to a lack of either reliable models or experimental data. The partition coefficient to dissolved organic carbon (KDOC) may be used to estimate the fraction of a contaminant that is associated with dissolved organic matter. Models relatingKDOCto the octanol–water partition coefficient (KOW) have not been successful for many types of dissolved organic carbon in the environment. Instead, linear solvation energy relationships are proposed to model the association of chemicals with dissolved organic matter. However, more chemically diverseKDOCdata are needed to produce a more robust model. For humic acid dissolved organic carbon, the linear solvation energy relationship predicts logKDOCwith a root mean square error of 0.43. Environ. Toxicol. Chem. 2011;30:2023–2029. © 2011 SETAC