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首页> 外文期刊>Environmental toxicology and chemistry >A LINEAR SOLVATION ENERGY RELATIONSHIP MODEL OF ORGANIC CHEMICAL PARTITIONING TO DISSOLVED ORGANIC CARBON
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A LINEAR SOLVATION ENERGY RELATIONSHIP MODEL OF ORGANIC CHEMICAL PARTITIONING TO DISSOLVED ORGANIC CARBON

机译：化学分解为溶解有机碳的线性溶剂能关系模型

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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 relating Kdoc to 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 diverse KDOC data are needed to produce a more robust model. For humic acid dissolved organic carbon, the linear solvation energy relationship predicts log KDOC with a root mean square error of 0.43. Environ. Toxicol. Chem.
机译：在确定环境风险评估中化学品的命运和生物利用度时，预测污染物与颗粒物和溶解有机物的关联至关重要。迄今为止，在许多多媒体传输模型中都考虑了污染物与颗粒有机物的关联，但是由于缺乏可靠的模型或实验数据，通常会忽略溶解的有机物的影响。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比例。对于环境中许多类型的溶解有机碳，将Kdoc与辛醇-水分配系数（kow）相关的模型尚未成功。取而代之的是，提出了线性溶剂化能量关系来模拟化学物质与溶解有机物的缔合。但是，需要更多化学上不同的KDOC数据才能生成更可靠的模型。对于腐殖酸溶解的有机碳，线性溶剂化能量关系预测log KDOC的均方根误差为0.43。环境。毒药。化学

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