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

1008158 Kazantzis该项目的重点是设计和实施化学品管理的全面监管制度，这是化工过程安全的关键组成部分。在这些监管结构中，需要使用经过适当验证的模型，这些模型：i)如实描述释放到环境中的化学品的命运(“化学动力学”)；ii)提供通过适当定义的指数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)中的质量平衡实现的，反映了这样一个事实，即化学品的行为是由固有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分配等。传统上，化学品的管理一直基于仅与固有的物理化学性质有关的风险标准，忽视了与上述过程相关的复杂性，不必要地导致了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用于在存在固有的非线性/复杂性的情况下开发和分析化学动力学模型，而且可用于引入一套全面的指数，以便在需要根据风险确定大量化学品的优先次序时，通过这些指数评估暴露危险是可行的。特别是，这项研究的目的是制定一套新的适当定义的指数，用于描述化学品在释放到多媒体环境中后的持久性，因为持久性在当前的化学品风险评估框架中是一个主要的基于暴露的指标。这套持久性指数有效地克服了传统方法可能导致根据化学物质的持久性潜力对其进行错误分类的局限性，它将保留一种计算方法，同时使用动态系统理论中找到的某些特征时间的度量/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的释放模式，从而绕过了需要对大量化学品进行筛选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化学品类别的有效多媒体化学动力学模型计算，因为将根据最近的国际监管制度产生新的数据集。相关的知识体系处于相当新的状态，这不可避免地给研究计划的结果带来了不确定因素。智力价值：智力价值在于开发了一种新的综合跨学科方法学框架，使过程系统工程原理和方法与化学风险评估、管理和过程安全能够协同整合。更广泛的影响：这一框架预计将对旨在保护公众健康和生态系统功能的化学品管理新出现的监管制度的科学基础产生直接影响，并对化学工业中遵循的环境健康和安全做法产生直接影响。教育目标还将补充上述研究计划，并以一名女研究生在博士教育的最初几年在智力上至关重要的经历为中心，她将有兴趣为一个新兴的跨学科科学研究领域的知识进步作出贡献。

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.