Quantity Structure Property/Activity Relationship (QSPR/QSAR) Method For Ionic Liquids And Organic Compounds And The Determination Of Octanol/Water Partition Coefficient For Ionic Liquids

It is of great importance for the application and research of the compounds toknow the physical and chemical properties. Experiment is the most reliable method toget the physical and chemical data. But it is not only difficult but also time andmaterial consuming to obtain these data by experiments,especially for the easilydecomposed and toxic substances. Therefore, it is necessary to develop availablemathematical models to predict the physical and chemical properties. Propertyestimation also plays an important part in designing new potential compounds.Quantity structure property/activity relationship (QSPR/QSAR) provides asophisticated approach to the study of physical and chimical properties by thestructure information. QSPR/QSAR method can predict the activity or physicalproperty of compounds with similar structural features accurately; therefore, it iswidely used for predicting the propertyand activity of compounds and drugs. But it isdifficult to develope general models by QSPR method. Inthis work a new topologicalindex (TI) was proposed based on atom characters (e.g. atom electronegativity, atomradius et al.) and atom positions in the hydrogen-suppressed molecule structure. A fewgeneral QSPR/QSAR models are developed for predicting properties of ionic liquids(melting point, decomposition temperature, log IPC-81and log AChE) and organiccompounds (critical temperature, critical pressure, critical velum, criticalcompressibility factor, boiling point and melting point). The results are quite well.Ionic liquids (ILs) are considered as potentially environmental benign solventsdue to their negligible vapor pressure, while they can also be accumulated in theenvironment for their significant solubility in water, which is the most probably waythat ILs being accumulated in the environment.A key parameter in the assessment ofenvironmental risk and in the predictionof the fate of chemicals in the environment isthe octanol/water partition coefficient (KOW). In this work pyridinium based ILs weresynthesized and the octanol/water partition coefficient of these ILs were determined.