Modelling Molecular Partitioning in Complex Media

复杂介质中的分子分配建模

• 批准号: RGPIN-2016-03651
• 负责人: Parnis, Jonathan
• 金额: $ 1.82万
• 依托单位: Trent University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=680908
• 关键词: Modelling; Molecular; Partitioning; Complex; Media

The proposed research focusses on the development of new theoretical models and methods for estimating the properties of chemicals in environments that are considered to be of importance in environmental monitoring and regulatory policy work. We are specifically focusing on the problematic areas that lack a solid theoretical foundation, to develop new, robust prediction techniques. Example areas are: (1) chemicals that change their form in different environments, for which the properties of any one of its forms do not adequately represent the molecule's overall behaviour; (2) chemicals in complex mixtures of other chemical solvents for which the properties of that molecule in any one of the solvents do not adequately represent the molecule's overall behaviour; (3) chemicals in environments of unknown composition such as soils, muds, or biological tissues, for which existing methods of property estimation are not usable.******We use, as the basis for our work, a recently developed theory for the prediction of the properties of chemicals in liquids, the COSMO-RS method. This method uses 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 can predict how much of a chemical will be found in water, air, or other liquids to a good level of accuracy.***Our own work will address the above problem areas in the following ways: (1) the detailed chemistry of chemicals that change their form will be incorporated into models that explicitly account for the various forms present (2) 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 and (3) unknown composition environments 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.***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 accurately measure concentrations and fates of such chemicals. 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.**

拟议的研究重点是开发新的理论模型和方法，用于估计环境中化学品的特性，这些特性被认为在环境监测和监管政策工作中具有重要意义。我们特别关注缺乏坚实理论基础的问题领域，以开发新的，强大的预测技术。示例领域包括：（1）在不同环境中改变其形态的化学品，其任何一种形态的性质都不能充分代表该分子的总体行为;（2）在其他化学溶剂的复杂混合物中的化学品，其分子在任何一种溶剂中的性质都不能充分代表该分子的总体行为;（3）土壤、泥浆或生物组织等成分未知的环境中的化学品，现有的性质估计方法无法使用。我们使用，作为我们工作的基础，最近开发的理论预测的化学品在液体中的性质，COSMO-RS方法。该方法使用作为其出发点的化学结构的精确计算在放松或完全溶剂化的环境中，沿着化学的电子在化学骨架上分布的相应方式。使用这些出发点，该理论可以预测在水，空气或其他液体中会发现多少化学物质，达到良好的准确度。我们的工作将以下列方式处理上述问题领域：（1）改变其形式的化学物质的详细化学过程将被纳入明确说明存在的各种形式的模型中（2）存在于其它化学溶剂的混合物中的化学物质将通过模拟溶剂混合物的几种方法之一来处理以及（3）未知组成环境将通过数学构建人工溶剂模型来表示，该人工溶剂模型的性质通过将它们数学拟合到未知环境的性质来匹配。这项工作的成果将有助于制定新的环境监测办法和技术，从而为政府关于上述各类化学品和环境的管制政策提供信息。它们还将被现场和实验室的环境科学家用于准确测量此类化学品的浓度和归宿。最后，这些创新的扩展将导致新的方法来理论化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。