Division of Semiconductor and Chemical Engineering, Chonbuk National University, 567 Beakje-dearo, Deokjin-gu, Jeonju, Jeonbuk, 561-756, Republic of Korea.
Chemosphere. 2018 Dec;212:620-628. doi: 10.1016/j.chemosphere.2018.08.115. Epub 2018 Aug 24.
Adsorptive interactions, namely adsorption capacity (q) and affinity (b), between nonsteroidal anti-inflammatory drugs (NSAIDs) in anionic forms and commercial activated charcoal (AC), were estimated by isotherm experiment in a batch, and the properties were modeled based on the concept of quantitative structure-activity relationship (QSAR). Experimental results showed that AC had a high q (0.38-0.67 mmol g) and b (14.03-930.8 L mmol) for the selected NSAIDs. In QSAR modeling, linear free energy relationship (LFER) descriptors of excess molar refraction (E), dipolarity/polarizability (S), and Coulombic interactions of anions (J) were highly related to log q, and the combination of the three terms could predict log q in R of 0.97 and SE of 0.015 log unit. In the case of b, only single B term showed a good correlation with log b in R of 0.81. Additionally, the combination of hydrogen-bonding acceptors (HBAs) and molar volume (MV), which are easily calculable parameters, could also derive good predictability in R = 0.81 and SE = 0.26 log unit. Afterwards, validation of the QSAR models based on the leave-one-out cross-validation (Q) method showed that the models were acceptable.
吸附相互作用，即阴离子形式的非甾体抗炎药（NSAIDs）与商业活性炭（AC）之间的吸附容量（q）和亲和力（b），通过批量平衡实验进行估计，并基于定量构效关系（QSAR）的概念对其性质进行建模。实验结果表明，AC 对所选 NSAIDs 具有高吸附容量（q）（0.38-0.67mmol/g）和高亲和力（b）（14.03-930.8Lmmol）。在 QSAR 建模中，过量摩尔折射（E）、偶极/极化率（S）和阴离子静电作用（J）的线性自由能关系（LFER）描述符与 log q 高度相关，三个术语的组合可在 R 为 0.97 和 SE 为 0.015 对数单位的情况下预测 log q。在 b 的情况下，只有单一的 B 项与 log b 具有良好的相关性，R 为 0.81。此外，易于计算的氢键受体（HBAs）和摩尔体积（MV）的组合也可以在 R=0.81 和 SE=0.26 对数单位的情况下提供良好的预测能力。随后，基于留一法交叉验证（Q）方法对 QSAR 模型进行验证表明，这些模型是可接受的。
