Chemical Property Estimation for Unusual Environments

拟议的研究方案侧重于开发新的模型和方法，用于估计在环境建模和政府监管政策工作中具有重要意义的环境和背景中的化学性质。该计划的重点领域包括：评估新出现的环境污染物的物理化学性质，开发新的方法来预测化学物质在不寻常环境中的分配行为，比较估计代谢物和分解产物的化学性质，以及在模型环境中基于逸度的化学命运建模。作为我们工作的基础，我们使用了预测液体中化学物质性质的主导理论--COSMO-RS方法。这种方法的出发点是准确计算化学物质在松弛或完全溶解的环境中的结构，以及化学物质的电子在化学主干上分布的相应方式。利用这些起点，该理论被应用于预测化学物质如何在水、空气或其他液体之间分配，从而达到相对较高的精度。然后，这些结果被输入到基于逸度的化学命运模型中，该模型预测了现实环境中化学物质的命运。我们自己的工作将以下列方式解决上述问题：(1)存在于其他化学溶剂混合物中的化学物质将通过模拟混合物或混合单个溶剂的性质的几种方法中的一种来模拟溶剂混合物来处理，(2)未知组成环境的化学分配行为将通过数学构造人工溶剂模型来表示，其性质通过将其与未知环境的性质进行数学拟合来匹配，(3)代谢物和分解产物的性质将使用现代溶剂化理论和化学空间图来计算和分析，(4)开发基于逸度的多媒体模型，并将其应用于环境场地修复的模拟。这项工作的结果将有助于开发新的环境监测方法和技术，为政府制定属于上述类别的许多化学品和环境的监管政策提供信息。它们还将被现场和实验室的环境科学家用来指导和制定环境补救战略。最后，这些创新的延伸将带来新的方法，将人类和哺乳动物血液和组织中的生物分子作为全身命运模型的一部分进行理论化。

The proposed research program is focused on the development of new models and methods for the estimation of chemical properties in environments and contexts of importance in environmental modelling and governmental regulatory policy work. Areas of focus for the program include: estimation of physico-chemical properties for emerging environmental contaminants, development of novel approaches to predicting partitioning behavior of chemicals in unusual environments, comparative estimation of chemical properties of metabolites and decomposition products, and fugacity-based modelling of chemical fate in model environments. We use, as the basis for our work, the leading theory for the prediction of the properties of chemicals in liquids, the COSMO-RS method. This method utilizes as its starting point an accurate calculation of the chemical's structure in a relaxed or fully solvated environment, along with the corresponding way in which the chemical's electrons distribute themselves over the chemical backbone. Using these starting points, the theory is applied to predict how a chemical will distribute between water, air, or other liquids to a relatively high level of accuracy. These results then feed into fugacity-based models of chemical fate which predict the fate of chemicals in realistic environmental contexts. Our own work will address the above problem areas in the following ways: (1) chemicals present in mixtures of other chemical solvents will be treated by modelling the solvent mixture by one of several methods that either mimic the mixture or blend the properties of the individual solvents, (2) chemical partitioning behaviour of environments of unknown composition will be represented by mathematically constructing an artificial solvent model whose properties are matched by mathematically fitting them to the properties of the unknown environment, (3) properties of metabolites and decomposition products will be computed and analysed using modern solvation theory and chemical space plots, and (4) fugacity-based multimedia models will be developed and applied to the modelling of environmental site remediation. The results of this work will aid in the development of new environmental monitoring approaches and techniques that will inform government regulatory policy of many chemicals and environments that fall into the categories noted above. They will also be used by environmental scientists in the field and laboratory to guide and shape environmental remediation strategies. Finally, extensions of these innovations will lead to new ways to theorize biomolecules in human and mammalian blood and tissues as part of whole-body fate models.