Exposure Assessment of Emerging and Fugitive Contaminants: Rapid Screening of Plant Uptake and Translocation

人造化学品生产和使用的增加极大地促进了发展和人类福利，包括空前的粮食生产和世界范围内生活水平的提高。然而，所获得的好处有一个意想不到的后果，即在我们的生物圈中，新兴化合物的普遍性和多样性越来越多。社会正在通过水的再利用和回收缩短水循环，而有机分子设计的进步，如先进的药物和工业化合物，以不断增加的速度引入新的潜在污染物。该提案描述了一种高通量筛选、分层方法，以有效评估植物对新出现和易散化合物的吸收和转运。从物理化学的角度理解吸收和分布将推进植物系统中新出现的和挥发性化合物命运的知识。为了实现高通量筛选的目标，将开发计算机模拟（使用计算机）工具来预测植物吸收的物理化学性质。计算机模拟预测将使用受到跨越广泛化学空间的特定新兴和易散化合物影响的农艺植物进行验证。为了推进吸收后通过植物维管系统的运输的知识，将开发多参数线性自由能关系以预测植物组织中不同的新兴和逃逸化合物的命运（例如，木质素）。从个别多参数线性自由能关系，复合分配模型将开发，以更好地阐明分布在维管植物，并提供洞察新兴和逃亡化合物的命运，如可食用的秸秆，水果和谷物的食物舱。基础知识将以几种方式发展。首先，对于极性化合物，新兴和逃逸化合物吸收的单参数预测是不准确的，因为化学空间覆盖多维。5-将使用高质量数据来参数化维度划分多参数线性自由能关系。其次，计算机预测工具整合了基本的化学和生物学理解，超越了单参数关系或通用的框模型。第三，一个标准化的方法来预测和测量新兴的和逃逸的化合物易位的植物将增加未来的研究价值。分层方法结合了多学科知识，以全面了解化学品在维管植物中的迁移和归宿，特别是与食物有关的迁移和归宿。随着对植物有机分子吸收和转运的认识不断加深，将对科学和工程学科产生广泛影响，包括：a）预测作物对灌溉沃茨中污染物的吸收，B）通过植物修复去除地下污染物，以及c）指导植物作为地下污染物生物传感器在植物法医学中的应用。这三种方法都能保护人类健康。农用化学品开发和基础植物生物学也将受益于先进的工具，以了解和预测有机分子的运输，包括植物激素和社区信号。鉴于最近的突破，阐明了在跨膜转运在根哺乳动物肠膜和血脑屏障的相似性，长期的优点可能是巨大的许多领域。拟议的平台预测了拟议化合物的迁移，其中许多注定是未来新出现的和易散的化合物。从广义上讲，这一奋进所产生的知识将解决关键的社会和健康问题，其中许多与水-食物相互作用有关。社会需要更加积极主动地保护人类健康，因为人类的相互作用缩短了水循环，潜在地将污染物带入食物链并可能向上移动。调查结果将被纳入众多的外联工作，其中包括各种实际演示和基于媒体的例子，这些例子吸引了多个教育层次和各种公民。所有的努力都依赖于对植物的熟悉，以传达更大的健康和污染物影响信息。这项工作直接转化为教育平台，并有利于污染评估和城市园林在破败的城市地区，在那里存在增加接触的可能性安全。总体而言，社会需要更好地了解污染物进入全球粮食供应的情况，以避免广泛使用化学品导致在污染物出现之前几十年就在全球分布的情况。

1606036BurkenIncreased production and use of man-made chemicals have benefited development, and, human welfare greatly, including unprecedented food production and increasing world-wide standard of living. However the benefit gained has the unintended consequence of increasing ubiquity and diversity of emerging compounds in our biosphere. Society is shortening the water cycle via water reuse and reclamation while advancements in organic molecule design, such as advanced pharmaceuticals and industrial compounds, introduce new potential contaminants at an ever-increasing pace. This proposal describes a high throughput screening, tiered approach to efficiently assess plant uptake and translocation of emerging and fugitive compounds. Understanding the uptake and distribution from a physicochemical perspective will advance knowledge of emerging and fugitive compound fate in plant systems.To achieve the goal of high throughput screening, in silico (using computers) tools will be developed to predict plant uptake from physicochemical properties. In silico predictions will be validated using agronomic plants subjected to specific emerging and fugitive compounds spanning a broad chemical space. To advance knowledge of transport through the plant vascular systems after uptake, poly-parameter linear free energy relationships will be developed to predict fate of the diverse emerging and fugitive compounds in plant tissues (e.g., lignin). From individual poly-parameter linear free energy relationships, a composite partitioning model will be developed to better elucidate distribution within vascular plants, and to offer insight to emerging and fugitive compound fate in food compartments such as edible stalks, fruits and grains. Fundamental knowledge will advance in several ways. First, single-parameter prediction of emerging and fugitive compound uptake are inaccurate for polar compounds, as chemical space covers multiple dimension. 5-dimensional partitioning poly-parameter linear free energy relationships will be parameterized using high quality data. Second, the in silico predictive tools integrate fundamental chemical and biological understanding, beyond single-parameter relationships or generic box models. Third, a standardized approach to predict and measure emerging and fugitive compounds translocation by plants will increase the value of future research. The tiered approach combines multidisciplinary knowledge to generate a holistic picture of chemical transport and fate in vascular plants, particularly relating to food. Increasing knowledge on organic molecule uptake and translocation in plants will widely impact science and engineering disciplines, including: a) predicting crop uptake of pollutants from irrigation waters, b) though phytoremediation to remove contaminants from the subsurface, and, c) guiding the use of plants as biosensors of subsurface contamination in phyto-forensics. All three approaches protect human health. Agrochemical development and fundamental plant biology will also benefit from the advanced tools to understand and predict organic molecule transport, including plant hormones and community signaling. Given recent breakthroughs that elucidate similarities in transmembrane transport in roots to mammalian intestinal membranes and the blood-brain barrier, the long term merit could be tremendous to many fields. The proposed platform forecasts transport of proposed compounds, many destined to be future emerging and fugitive compounds. Broadly stated, knowledge resulting from this endeavor will address critical societal and health issues, many related to water-food interactions. Society needs to be more proactive to protect human health as human interactions shorten the water cycle, potentially funneling contaminants into and potentially up the food chain. The findings will be incorporated into numerous outreach efforts with a variety of hands-on demos and media-based examples that appeal to multiple levels of education and a variety of citizenry. All efforts rely on familiarity of plants to convey larger messages of health and pollutant impacts. This work directly translates to education platforms and can benefit both contamination assessments and safety of urban gardening in blighted urban areas, where increased exposure potential exists. Overall, society needs better knowledge on pollutant entry to global food supplies to avoid instances where widespread chemical use results in global distribution decades before a pollutant is noted as emerging.