Linear solvation energy relationships for adsorption of aromatic organic compounds by microplastics
Linear solvation energy relationships for adsorption of aromatic organic compounds by microplastics
复制标题
DOI：
10.1016/j.ces.2023.119233
复制
发表时间：
2023-09
影响因子：
4.7
通讯作者：
M. Dilara Hatinoglu;Abdulrahman Adan;François Perreault;I. Imamoğlu;O. Apul
中科院分区：
文献类型：
--
作者：
M. Dilara Hatinoglu;Abdulrahman Adan;François Perreault;I. Imamoğlu;O. Apul
本研究利用线性溶剂化能关系（LSER）建立了微塑料吸附有机化合物（OC）的预测模型。研究了有机碳分子量、聚合物类型和背景水化学对微塑料吸附芳香族有机碳的影响。聚乙烯吸附有机碳的基准模型（n = 28）得出R2= 0.85（n = 28），RMSE = 0.38，Q2 LOO = 0.73。通过将截留分子量降低至OC < 192 g/mol进一步缩小数据集，将模型改进至R2= 0.98（n = 13）。验证技术测试的基准模型，其中包括新的实验吸附数据和执行留一交叉验证的预测强度。在LSER模型描述符中，分子体积是所有情况下最主要的描述符，表明非特异性相互作用和OC疏水性的重要性。结果表明，LSER是一种很有前途的方法来预测吸附的芳香族有机碳的MPs。
This study develops predictive models for adsorption of organic compounds (OC) by microplastics using linear solvation energy relationship (LSER). The adsorption mechanism of aromatic OCs by microplastics was investigated by delineating the effect of molecular weight of the OCs, polymer type of MPs, and background water chemistry. The benchmark model for adsorption of OCs (n = 28) by polyethylene yielded an R2= 0.85 (n = 28), RMSE = 0.38, Q2LOO = 0.73. Further narrowing the dataset down by decreasing the molecular weight cutoff to OCs < 192 g/mol improved the model to R2= 0.98 (n = 13). Validation techniques tested the predictive strength of the benchmark model, which included new experimental adsorption data and performing leave-one-out cross validation. Among LSER model descriptors, the molecular volume was the most predominant descriptor in all scenarios, suggesting the importance of non-specific interactions and OC hydrophobicity. The results demonstrated that LSER is a promising approach for predicting the adsorption of aromatic OCs by MPs.