定量构效关系方法在离子液体和有机物中的应用及离子液体辛醇水分配系数的测定-化学工艺专业论文.docxVIP

摘 要 基本物性数据对科学研究及工业应用具有极其重要的意义。虽然实验是物性 数据最可靠的来源，但实验不仅需要消耗大量的人力物力，而且对于那些易分解 及有毒物质几乎无法通过实验获得所有的物性数据。因此用数学方法建立数学模 型估算物性显得尤为重要。 定量构效关系（QSPR/QSAR）的基本思想是通过物质分子结构信息描述物 质的活性和物性。定量构效关系对估算同系物物性具有很好的效果，因此广泛应 用于药物活性和毒性研究。然而，定量构效关系方法通用性比较差，很难建立通 用模型。本文利用简单分结构信息（如：电负性、原子半径等）和非氢原子位置 关系提出了一种新的拓扑指数。这种拓扑指数很好地克服了定量构效关系方法难 建立通用模型的缺陷。应用本文提出的拓扑指数建立的定量构效关系模型估算了 多种离子液体的物性（包括熔点、分解温度、log IPC-81、log AChE）及常见有 机物的物性（包括临界温度、临界压力、临界体积、临界压缩因子、沸点、熔点）。 这些模型都取得了很好的效果。 离子液体由于饱和蒸气压极低、几乎不挥发被誉为环境友好型溶剂，近些年 得到广泛关注。然而离子液体在水中有一定的溶解度，有些甚至和水互溶，这是 离子液体污染环境的主要途径。辛醇/水分配系数是研究化合物水溶性及环境污 染的必要参数。本文合成了 9 种吡啶类离子液体，并用摇瓶法测量了其辛醇/水 分配系数，并对结果进行了分析。 关键词：拓扑指数、定量构效关系、物性估算、离子液体、辛醇/水分配系 数 Abstract It is of great importance for the application and research of the compounds to know the physical and chemical properties. Experiment is the most reliable method to get the physical and chemical data. But it is not only difficult but also time and material consuming to obtain these data by experiments,especially for the easily decomposed and toxic substances. Therefore, it is necessary to develop available mathematical models to predict the physical and chemical properties. Property estimation also plays an important part in designing new potential compounds. Quantity structure property/activity relationship (QSPR/QSAR) provides a sophisticated approach to the study of physical and chimical properties by the structure information. QSPR/QSAR method can predict the activity or physical property of compounds with similar structural features accurately; therefore, it is widely used for predicting the property and activity of compounds and drugs. But it is difficult to develope general models by QSPR method. In this work a new topological index (TI) was proposed based on atom characters (e.g. atom electronegativity, atom radius et al.) and atom positions in the hydrogen-suppressed molecule structure. A few general QSPR/QSAR models are developed for predicting properties of ionic liquids (melting point, decomposition temperature, log IPC-81a