Chemical Property Estimation for Unusual Environments
异常环境的化学性质评估
基本信息
- 批准号:RGPIN-2022-03484
- 负责人:
- 金额:$ 1.75万
- 依托单位:
- 依托单位国家:加拿大
- 项目类别:Discovery Grants Program - Individual
- 财政年份:2022
- 资助国家:加拿大
- 起止时间:2022-01-01 至 2023-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
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.
拟议的研究计划的重点是开发新的模型和方法,用于估计环境中的化学性质以及环境建模和政府监管政策工作中的重要背景。该计划的重点领域包括:估计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品在不寻常的环境中的分配行为,代谢产物和分解产物的化学性质的比较估计,以及基于逸度的模型环境中的化学命运建模。作为我们工作的基础,我们使用预测液体中化学品性质的领先理论COSMO-RS方法。该方法利用在松弛或完全溶剂化的环境中的化学品的结构的精确计算作为其起点,沿着化学品的电子在化学主链上分布的相应方式。使用这些出发点,该理论被应用于预测化学物质将如何在水,空气或其他液体之间分布,以相对较高的准确度。这些结果,然后输入到基于逸度的化学品归宿模型,预测化学品在现实环境中的命运。我们的工作将以下列方式处理上述问题领域:(1)存在于其它化学溶剂的混合物中的化学品将通过模拟溶剂混合物的几种方法中的一种来处理,所述方法模拟混合物或混合单独溶剂的性质,(二)未知组成的环境的化学分配行为将通过在数学上构建人工溶剂模型来表示,将通过数学方法使其与未知环境的特性相匹配,(3)将使用现代溶剂化理论和化学空间图计算和分析代谢物和分解产物的特性,(4)将开发基于逸度的多媒体模型,并将其应用于环境场地补救建模。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来指导和制定环境补救战略。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。
项目成果
期刊论文数量(0)
专著数量(0)
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会议论文数量(0)
专利数量(0)
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Parnis, Jonathan其他文献
Parnis, Jonathan的其他文献
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{{ truncateString('Parnis, Jonathan', 18)}}的其他基金
Modelling Molecular Partitioning in Complex Media
复杂介质中的分子分配建模
- 批准号:
RGPIN-2016-03651 - 财政年份:2021
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Modelling Molecular Partitioning in Complex Media
复杂介质中的分子分配建模
- 批准号:
RGPIN-2016-03651 - 财政年份:2020
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Modelling Molecular Partitioning in Complex Media
复杂介质中的分子分配建模
- 批准号:
RGPIN-2016-03651 - 财政年份:2019
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Modelling Molecular Partitioning in Complex Media
复杂介质中的分子分配建模
- 批准号:
RGPIN-2016-03651 - 财政年份:2018
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Modelling Molecular Partitioning in Complex Media
复杂介质中的分子分配建模
- 批准号:
RGPIN-2016-03651 - 财政年份:2017
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Modelling Molecular Partitioning in Complex Media
复杂介质中的分子分配建模
- 批准号:
RGPIN-2016-03651 - 财政年份:2016
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Spectroscopy of matrix-isolated species and gas-phase reaction kinetics
基质分离物质的光谱学和气相反应动力学
- 批准号:
46678-1994 - 财政年份:1996
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Spectroscopy of matrix-isolated species and gas-phase reaction kinetics
基质分离物质的光谱学和气相反应动力学
- 批准号:
46678-1994 - 财政年份:1995
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Spectroscopy of matrix-isolated species and gas-phase reaction kinetics
基质分离物质的光谱学和气相反应动力学
- 批准号:
46678-1994 - 财政年份:1994
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
Ground and excited state chemistry at metallic centres
金属中心的基态和激发态化学
- 批准号:
46678-1992 - 财政年份:1993
- 资助金额:
$ 1.75万 - 项目类别:
Discovery Grants Program - Individual
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