To accurately predict the environmental fate of per- and polyfluoroalkyl substances (PFASs), high quality physicochemical property data is required. Since such data is often not available from experiment, the assessment of the accuracy of existing property estimation models is essential. In this work, the quality of predicted physicochemical data for a set of 25 PFASs is examined using COSMOtherm, EPI Suite, the estimation models accessible through the EPA's CompTox Chemicals Dashboard, and Linear Solvation Energy Relationships (LSERs) available through the UFZ-LSER Database. The results showed that COSMOtherm made the most accurate acid dissociation constant and air-water partition ratio estimates compared to literature data. OPERA's estimates of vapor pressure and dry octanol-air partition ratio were the most accurate compared to other models of interest. Wet octanol-water partition ratios were comparably predicted by OPERA and EPI Suite, and the organic carbon soil coefficient and solubility were well predicted by OPERA and COSMOtherm. Acid dissociation of the perfluoroalkyl acids (PFAAs) has a significant impact on their physicochemical properties, and corrections for ionization were included where applicable. This article is protected by copyright. All rights reserved.

中文翻译：

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全氟烷基物质和多氟烷基物质（PFAS）的特性估计：估计方法的比较评估。

为了准确预测全氟烷基物质和多氟烷基物质（PFAS）的环境命运，需要高质量的理化性质数据。由于此类数据通常无法从实验中获得，因此评估现有属性估算模型的准确性至关重要。在这项工作中，使用COSMOtherm，EPI Suite，可通过EPA CompTox化学品仪表板访问的估计模型以及可通过UFZ-LSER数据库获得的线性溶剂能关系（LSER），来检查一组25个PFAS的预测理化数据的质量。 。结果表明，与文献数据相比，COSMOtherm得出的酸离解常数和空气-水分配比最准确。歌剧' 与其他模型相比，对蒸汽压和干燥辛醇-空气分配比的估算最准确。辛醇-水的湿分配比可通过OPERA和EPI Suite进行比较预测，而有机碳土壤系数和溶解度可通过OPERA和COSMOtherm进行良好预测。全氟烷基酸（PFAAs）的酸解离对其物理化学性质有重大影响，并在适用的情况下包括电离的校正。本文受版权保护。版权所有。全氟烷基酸（PFAAs）的酸解离对其物理化学性质有重大影响，并在适用的情况下包括电离的校正。本文受版权保护。版权所有。全氟烷基酸（PFAAs）的酸解离对其物理化学性质有重大影响，并在适用的情况下包括电离的校正。本文受版权保护。版权所有。