Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
J Hazard Mater. 2016 Feb 13;303:137-44. doi: 10.1016/j.jhazmat.2015.10.023. Epub 2015 Oct 23.
Ionic liquids (ILs) form a wide group of compounds characterized by specific properties that allow using ILs in different fields of science and industry. Regarding that the growing production and use of ionic liquids increase probability of their emission to the environment, it is important to estimate the ability of these compounds to spread in the environment. One of the most important parameters that allow evaluating environmental mobility of compound is n-octanol/water partition coefficient (KOW). Experimental measuring of the KOW values for a large number of compounds could be time consuming and costly. Instead, computational predictions are nowadays being used more often. The paper presents new Quantitative Structure-Property Relationship (QSPR) model that allows predicting the logarithmic values of KOW for 335 ILs, for which the experimentally measured values had been unavailable. We also estimated bioaccumulation potential and point out which group of ILs could have negative impact on environment.
离子液体（ILs）形成了一大类化合物，其特性使其在科学和工业的不同领域得到应用。由于离子液体的产量和使用量不断增加，它们向环境排放的可能性也在增加，因此评估这些化合物在环境中扩散的能力非常重要。其中一个最重要的参数是辛醇/水分配系数（KOW），它可以用来评估化合物的环境迁移能力。对于大量化合物来说，实验测量 KOW 值可能既耗时又昂贵，因此现在更常使用计算预测。本文提出了一种新的定量构效关系（QSPR）模型，可以预测 335 种离子液体的 KOW 值的对数值，而这些离子液体的实验测量值是不可用的。我们还估计了生物蓄积潜力，并指出了哪些离子液体可能对环境产生负面影响。
