Quantum Chemically Calculated Abraham Parameters for Quantifying and Predicting Polymer Hydrophobicity

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Abstract: The leakage and accumulation of plastic in the environment is a significant and growing problem with numerous detrimental impacts and has led to a push toward the design and development of more environmentally benign materials. To this end we have developed a quantum chemistry (QC) based model for predicting the mobility of polymer materials from molecular structure. Hydrophobicity is used as a surrogate for mobility given that hydrophobic interactions drive much of the partitioning of contaminants in and out of various environmentally relevant compartments. To model polymer hydrophobicity we adjusted a previously developed Quantum Chemically Calculated Abraham Parameter (QCAP) model to calculate Abraham Parameters (AP) of small molecules from molecular structure information. The resulting model predicted the octanol-water partition coefficient (KOW) of polymer repeating units with a root mean square error (RMSE) of 0.48 (log scale). Additionally, the hydrophobicity of high molecular weight polymer materials was captured though solubility parameters and nile red staining experiments from the literature and predicted with RMSEs of 1.21 (J/cc)0.5 and 3.42 nm respectively. Finally, to test the environmental applicability of the model the relative adsorption capacity of three polymers were predicted and used to unify sorption isotherms across multiple sorbates and polymer sorbents.

与本标题论文相关的数据。摘要：环境中塑料的泄漏和积累是一个严重且日益加剧的问题，其负面影响众多，促使人们致力于设计和开发更为环境友好的材料。为此，我们开发了一种基于量子化学（QC）的模型，用于预测聚合物材料的迁移性。鉴于疏水性驱使许多污染物在环境相关各个组分之间分配，故以疏水性作为迁移性的替代指标。为了模拟聚合物疏水性，我们调整了一个先前开发的基于量子化学计算的爱布拉姆参数（QCAP）模型，以计算小分子的爱布拉姆参数（AP），该参数基于分子结构信息。该模型预测了聚合物重复单元的辛醇-水分配系数（KOW），均方根误差（RMSE）为0.48（对数尺度）。此外，通过文献中的溶解度参数和尼罗红染色实验，捕捉了高分子量聚合物材料的疏水性，其预测的RMSE分别为1.21（J/cc）^0.5和3.42 nm。最后，为了测试该模型的环境适用性，预测了三种聚合物的相对吸附能力，并用于统一多个吸附质和聚合物吸附剂的吸附等温线。