RII Track-4: NSF: Data-driven Computational and Machine Learning Assessment of Structure-Toxicity Relationship of Micro/NanoPlastics

RII Track-4：NSF：微/纳米塑料结构-毒性关系的数据驱动计算和机器学习评估

• 批准号: 2229755
• 负责人: Bakhtiyor Rasulev
• 金额: $ 19.18万
• 依托单位: North Dakota State University Fargo
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-01-01 至 2024-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2229755&HistoricalAwards=false
• 关键词: RII; Track; NSF; Data; driven

In this project, funded by the NSF EPSCoR Program, Professor B. Rasulev of the Department of Coatings and Polymeric Materials at North Dakota State University is investigating properties and toxicity of environmental contaminants, such as microplastics and nanoplastics, by combination of experimental and computational methods. The developed new methodology within this project will offer an efficient and cost-effective prediction of microplastics and nanoplastics properties to assess a possible environmental impact of these contaminants. An interdisciplinary collaboration between the PI and host institution at Rutgers University will put together state-of-the-art methods to reveal the main factors responsible for the biodegradation and toxicity of microplastics and nanoplastics in environment. The project aims to close the gap in understanding mechanisms of the micro-nanoplastics degradation and toxicity mechanism. Based on results of this research the scientific community will develop an understanding in potential environmental impact of microplastics and various cost-effective ways for their toxicity assessment. The project lies at the interface of organic, materials chemistry, theoretical quantum chemistry, cheminformatics and data mining approaches, and is therefore well suited to the education of scientists at all levels. The involved PIs in this project are also well-positioned to provide the highest level of education and training for STEM students underrepresented in science. Outreach activities involving tribal college students and K-12 students will also be part of the funded project. This Research Infrastructure Improvement Track-4 EPSCoR Research Fellows (RII Track-4) project would provide a fellowship to an Assistant Professor and training for a graduate student at North Dakota State University (NDSU). The project is intended to investigate properties and toxicity of microplastics and nanoplastics by combination of experimental and computational methods that cover a complete integrated mechanistic study and development cycle of these environmental contaminants. The research project will result in (1) experimental characterization of a set of microplastic/nanoplastic materials; (2) characterization of micro/nanoplastics by experimental and computational data; (3) structure-property/toxicity analysis; and (4) predictions and validation of structure-property models as a potential method for property and toxicity assessment of various microplastic/nanoplastic materials. A strong interdisciplinary collaboration between PI and host institution at Rutgers University will put together state-of-the-art methods to reveal the main factors responsible for the biodegradation and toxicity of microplastics and nanoplastics in environment. All results from this multi-disciplinary investigation which focuses on the fundamental molecular mechanistic studies will be used as a foundation for the long-term collaboration with host institution and the PI. The project aims to close the gap in understanding mechanisms of the micro-nanoplastics degradation and toxicity mechanism, reveal the factors facilitating microplastics degradation and develop predictive models to assess the properties of various microplastic/nanoplastic materials. The innovations of the project are two-fold: (1) Development of machine learning structure-property/toxicity relationship models to understand the physico-chemical properties, degradation and toxicity of investigated polymeric systems; (2) The developed methodology will allow a preliminary assessment of degradation and toxicity properties of new polymeric materials before their mass production. The methodology will be transformative to be applicable for structure-property relationship modeling of other important properties of polymeric materials, for further rational design.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在由NSF EPSCOR计划资助的该项目中，北达科他州立大学涂料和聚合物材料系的B. Rasulev教授正在研究通过实验和计算方法的结合，调查了环境污染物的物业和环境污染物的毒性，例如微塑料和纳米塑料。该项目中开发的新方法将提供对微塑料和纳米塑料特性的有效且具有成本效益的预测，以评估这些污染物的可能环境影响。 Rutgers University PI与主机机构之间的跨学科合作将汇总最先进的方法，以揭示负责环境中微塑料和纳米塑料的生物降解和毒性的主要因素。该项目旨在缩小了解微塑料降解和毒性机制的机制的差距。根据这项研究的结果，科学界将对微塑料的潜在环境影响以及各种具有成本效益的毒性评估方式发展了解。该项目在于有机化，材料化学，理论量子化学，化学信息和数据挖掘方法的界面，因此非常适合各级科学家的教育。该项目中所涉及的PI也有充分的位置，可为STEM学生提供最高水平的教育和培训。涉及部落大学生和K-12学生的外展活动也将成为资助项目的一部分。 该研究基础设施改进Track-4 Epscor Research Fellows（RII Track-4）项目将为北达科他州立大学（NDSU）的研究生助理教授和培训提供奖学金。该项目旨在通过实验和计算方法的结合来研究微塑料和纳米塑料的特性和毒性，这些方法涵盖了这些环境污染物的完整综合机械研究和开发周期。研究项目将导致（1）一组微型/纳米塑料材料的实验表征； （2）通过实验和计算数据对微/纳米塑料的表征； （3）结构 - 质体/毒性分析； （4）结构 - 质体模型的预测和验证是对各种微型/纳米塑料材料的财产和毒性评估的潜在方法。 Rutgers University PI与主机机构之间的强大跨学科合作将汇总最先进的方法，以揭示负责环境中微塑料和纳米塑料的生物降解和毒性的主要因素。这项侧重于基本分子机理研究的多学科研究的所有结果将用作与主机机构和PI长期合作的基础。该项目旨在缩小了解微塑料降解和毒性机制的机制的差距，揭示了促进微塑料降解的因素，并开发了预测模型，以评估各种微塑料/纳米塑料材料的性质。该项目的创新是两个方面：（1）机器学习结构 - 毒性/毒性关系模型的发展，以了解所研究的聚合系统的物理化学特性，降解和毒性； （2）开发的方法将允许对新聚合物材料的降解和毒性特性进行初步评估。该方法将具有变革性，适用于聚合物材料的其他重要特性的结构 - 特性关系建模，以进行进一步的理性设计。该奖项反映了NSF的法定任务，并被认为是通过基金会的智力优点和更广泛的影响来通过评估来支持的。