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Reliable Prediction of the Octanol–Air Partition Ratio

机译：可靠地预测辛醇 - 空气分区

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The octanol-air equilibrium partition ratio (K-OA) is frequently used to describe the volatility of organic chemicals, whereby n-octanol serves as a substitute for a variety of organic phases ranging from organic matter in atmospheric particles and soils, to biological tissues such as plant foliage, fat, blood, and milk, and to polymeric sorbents. Because measured K-OA values exist for just over 500 compounds, most of which are nonpolar halogenated aromatics, there is a need for tools that can reliably predict this parameter for a wide range of organic molecules, ideally at different temperatures. The ability of five techniques, specifically polyparameter linear free energy relationships (ppLFERs) with either experimental or predicted solute descriptors, EPISuite's KOAWIN, COSMOtherm, and OPERA, to predict the K-OA of organic substances, either at 25 degrees C or at any temperature, was assessed by comparison with all K-OA values measured to date. In addition, three different ppLFER equations for K-OA were evaluated, and a new modified equation is proposed. A technique's performance was quantified with the mean absolute error (MAE), the root mean square error (RMSE), and the estimated uncertainty of future predicted values, that is, the prediction interval. We also considered each model's applicability domain and accessibility. With an RMSE of 0.37 and a MAE of 0.23 for predictions of log K-OA at 25 degrees C and RMSE of 0.32 and MAE of 0.21 for predictions made at any temperature, the ppLFER equation using experimental solute descriptors predicted the K-OA the best. Even if solute descriptors must be predicted in the absence of experimental values, ppLFERs are the preferred method, also because they are easy to use and freely available. Environ Toxicol Chem 2021;00:1-15. (c) 2021 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
机译：辛醇 - 空气平衡分配比（K-OA）经常用于描述有机化学品的挥发性，从而用作含有大气颗粒和土壤中有机质的各种有机阶段的各种有机阶段的替代品。生物组织如植物叶，脂肪，血液和牛奶，以及聚合物吸附剂。由于测量的K-OA值仅存在于超过500种化合物，其中大多数是非极性卤化芳族化学，需要一种可以可靠地预测该参数的工具，用于广泛的有机分子，理想地在不同的温度下。五种技术，特异性息肉表线性自由能量关系（PPLFERS）具有实验或预测的溶质描述符，epiSuite的Koawin，Cosmotherm和歌剧，以预测有机物质的K-OA，或在25℃或任何温度下，通过与迄今为止测量的所有K-OA值进行评估。另外，评估了三种不同的k-oa不同的百分点方程，提出了一种新的修饰方程。用平均绝对误差（MAE）量化技术的性能，根均线误差（RMSE）以及未来预测值的估计不确定性，即预测间隔。我们还考虑了每个模型的适用性域和可访问性。对于0.37的RMSE为0.23，对于在任何温度下的预测，0.32和Mae的0.32和Mae的Rmse的预测，使用实验溶质描述符的Pplfer方程预测了最佳的k-oa 。即使必须在没有实验值的情况下预测溶质描述符，PPLFERS也是首选的方法，也是因为它们易于使用和自由可用。环境毒素化学2021; 00：1-15。 （c）2021作者。 Wiley期刊LLC代表Setac出版的环境毒理学和化学。

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