EAGER: A Process Systems Engineering Approach to the Characterization of Persistence in Chemodynamic Patterns as an Exposure-Based Hazard and Chemical Process Safety Indicator

1008158Kazantzis这个项目的重点是设计和实施一个全面的化学品管理监管制度，这是化学过程安全的关键组成部分。在这些管理结构中，需要使用经过适当验证的模型，这些模型需要：(1)忠实地描述释放到环境中的化学品的命运（“化学动力学”），(2)提供通过适当定义的指数来评估人口和生态系统暴露水平的手段。这些模型是通过不同环境介质（空气、土壤、水等）中的质量平衡来实现的，反映了这样一个事实，即化学物质的行为是由内在的物理化学性质和潜在的环境过程共同决定的，例如介质中的降解和介质之间的分配等。传统上，化学品的管理仅基于与固有物理化学性质有关的风险标准，忽略了与上述过程相关的复杂性，不必要地导致对其风险的错误分类。鉴于上述考虑，过程系统工程原理不仅可以用于在存在固有非线性/复杂性的情况下开发和分析化学动力学模型，而且还可以用于引入一套全面的指标，当需要根据风险对大量化学品进行优先排序时，通过这些指标进行暴露危害评估变得可行。特别是，这项研究的目的是开发一套新的适当定义的指标，用于描述化学品释放到多媒体环境后的持久性，因为持久性在当代化学品风险评估框架中是一个重要的基于暴露的指标。有效地克服了与传统方法相关的局限性，这些方法可能导致化学物质根据其持续潜力进行错误分类，这套持续指数将保留计算方法，同时使用动态系统理论中发现的特征时间的某些度量/指数。这些暴露指数将捕捉化学品环境行为的完整动态历史，而不需要详细了解特定释放模式，避免了在需要筛选大量化学品时遇到的标准化困难。此外，持久性指数将根据化学工业特别感兴趣的各类化学品的经过验证的多媒体化学动力学模型计算，因为将根据最近的国际管制制度产生新的数据集。相关的知识体系处于相当新生的状态，这不可避免地给研究计划的结果引入了不确定因素。智力价值：智力价值在于开发一种新的综合跨学科方法框架，使过程系统工程原理和方法与化学风险评估、管理和过程安全协同集成。更广泛的影响：预计这一框架将对旨在保护公众健康和生态系统功能的化学品管理新监管制度的科学基础产生直接影响，并对化工行业所遵循的环境健康和安全做法产生直接影响。教育目标也将补充上述研究计划，并围绕女性研究生在博士教育中智力关键的最初几年的经验，这些女性研究生将有兴趣在新兴的跨学科科学探究领域为知识的进步做出贡献。

1008158Kazantzis This project focuses on the design and implementation of a comprehensive regulatory regime for the management of chemicals which represents a critical component of chemical process safety. In these regulatory structures, the need to use appropriately validated models that: i) faithfully describe the fate of chemicals released into the environment ("chemodynamics"), and ii) provide the means to assess through properly defined indices exposure levels of populations and ecosystems is needed. These models are realized through mass balances in different environmental media (air, soil, water, etc) reflecting the fact that the behavior of a chemical is jointly determined by the inherent physicochemical properties and underlying environmental processes such as degradation in and partitioning between media, etc. Traditionally, the management of chemicals has been based on risk criteria related solely to the inherent physicochemical properties, ignoring the complexities associated with the above processes and unnecessarily resulting in misclassification of their risk. In light of the above considerations, process systems engineering principles can be useful not only in the development and analysis of chemodynamic models in the presence of inherent nonlinearities/complexity, but also in introducing a comprehensive set of indices through which exposure hazard assessment becomes feasible when a large number of chemicals need to be prioritized on the basis of risk. In particular, this research aims at developing a new set of appropriately defined indices for the characterization of persistence of chemicals after their release into a multimedia environment, since persistence figures prominently as a key exposure-based indicator within contemporary frameworks of chemical risk assessment. Effectively overcoming limitations associated with traditional approaches that could lead to a misclassification of chemical substances on the basis of their persistence potential, this set of persistence indices will retain a computational approach while using certain measures/indices for the characteristic time found in dynamic systems theory. These exposure indices will capture the full dynamic history of the chemical's environmental behavior without requiring detailed knowledge of the particular release pattern, circumventing the standardization difficulties encountered when a large number of chemicals need to be screened. Furthermore, the persistence indices will be calculated on the basis of validated multimedia chemodynamic models for classes of chemicals of particular interest to the chemical industry, as new sets of data will be generated in response to recent international regulatory regimes. The pertinent body of knowledge is at a rather nascent state, which inevitably introduces an element of uncertainty on the outcome of the research program. Intellectual Merit: The intellectual merit lies in the development of a new comprehensive interdisciplinary methodological framework that would enable the synergistic integration of process systems engineering principles and methods with chemical risk assessment, management and process safety. Broader Impact: This framework is expected to have a direct impact on the scientific foundations of emerging regulatory regimes for the management of chemicals designed to protect public health and ecosystem functions, as well as on environmental health and safety practices followed in the chemical industry. Educational objectives would also complement the above research plan and become centered around the experience of the first intellectually critical years of the doctoral education of a female graduate student who would be interested in contributing to the advancement of knowledge in an emerging interdisciplinary field of scientific inquiry.