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首页> 外文期刊>Chemistry: A European journal >Biodegradable Naphthenic Acid Ionic Liquids: Synthesis, Characterization, and Quantitative Structure-Biodegradation Relationship
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Biodegradable Naphthenic Acid Ionic Liquids: Synthesis, Characterization, and Quantitative Structure-Biodegradation Relationship

机译：可生物降解的环烷酸离子液体：合成，表征和定量结构-生物降解关系。

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It has been confirmed that commonly used ionic liquids are not easily biodegradable. When ultimately disposed of or accidentally released, they would accumulate in the environment, which strongly restricts large-scale industrial applications of ionic liquids. Herein, ten biodegradable ionic liquids were prepared by a single, one-pot neutralization of choline and surrogate naphthenic acids. The structures of these naphthenic acid ionic liquids (NAILs) were characterized and confirmed by H-1 and C-13 NMR spectroscopy, IR spectroscopy, and elemental analysis, and their physical properties, such as densities, viscosities, conductivities, melting points (T-m), glass transition points (T-g), and the onset temperatures of decomposition (T-d), were determined. More importantly, studies showed that these NAILs would be rapidly and completely biodegraded in aquatic environments under aerobic conditions, which would make them attractive candidates to be utilized in industrial processes. To explore the underlying mechanism involved in the NAIL biodegradation reaction and seek prediction of their biodegradability under environmental conditions, four molecular descriptors were chosen: the logarithm of the n-octanol/water partition coefficient (log P), van der Waals volume (V-vdW), energies of the highest occupied molecular orbital (E-HOMO), and energies of the lowest unoccupied molecular orbital (E-LUMO). Through multiple linear regression, a general and qualified model including the biodegradation percentage for NAILs after the 28-day OECD 301D test (%B-28) and molecular descriptors was developed. Regression analysis showed that the model was statistically significant at the 99% confidence interval, thus indicating that the %B-28 Of NAILs could be explained well by the quantum chemical descriptor E-HOMO, which might give some important clues in the discovery of biodegradable ionic liquids of other kinds.
机译：已经证实，常用的离子液体不容易生物降解。当最终处置或意外释放时，它们会在环境中积聚，这严重限制了离子液体的大规模工业应用。在本文中，通过一次，一锅中和胆碱和替代环烷酸制备了十种可生物降解的离子液体。通过H-1和C-13 NMR光谱，IR光谱和元素分析对这些环烷酸离子液体（NAIL）的结构进行了表征和确认，以及它们的物理性质，例如密度，粘度，电导率，熔点（Tm） ），玻璃化转变温度（Tg）和分解开始温度（Td）。更重要的是，研究表明这些NAIL在有氧条件下的水生环境中会被快速，完全地生物降解，这使其成为在工业过程中有吸引力的候选物。为了探索涉及NAIL生物降解反应的潜在机理并寻求其在环境条件下的生物降解性的预测，选择了四个分子描述符：正辛醇/水分配系数的对数（log P），范德华体积（V- vdW），最高占据分子轨道的能量（E-HOMO）和最低未占据分子轨道的能量（E-LUMO）。通过多元线性回归，开发了一个通用且合格的模型，包括在28天OECD 301D测试后（％B-28）的NAIL的生物降解百分比和分子描述符。回归分析表明，该模型在99％的置信区间上具有统计学意义，因此表明NAB的％B-28可以用量子化学描述符E-HOMO很好地解释，这可能为发现生物可降解物提供一些重要线索其他种类的离子液体。

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