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

[1606036 .伯肯人造化学品的生产和使用的增加极大地促进了发展和人类福利，包括前所未有的粮食生产和世界范围生活水平的提高。然而，所获得的好处带来了意想不到的后果，即在我们的生物圈中增加了新兴化合物的普遍性和多样性。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，以越来越快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，分层的方法来有效地评估植物对新兴和逸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促进对植物系统中新生和逸散化合物命运的认识。为了实现高通量筛选的目标，将开发计算机工具来从物理化学性质预测植物的吸收。在硅预测将验证使用农艺植物受到特定的新兴和逸散化合物跨越广泛的化学空间。为了进一步了解吸收后通过植物维管系统的运输，将开发多参数线性自由能关系来预测植物组织中各种新兴和逸散化合物（例如木质素）的命运。从单个多参数线性自由能关系出发，建立复合分配模型，以更好地阐明维管植物内部的分布，并为可食用秸秆、水果和谷物等食物隔间中新生和逸散化合物的命运提供见解。基础知识将以几种方式发展。首先，由于化学空间涵盖多个维度，对极性化合物的新兴和逸散化合物吸收的单参数预测是不准确的。利用高质量的数据对5维分块多参数线性自由能关系进行参数化。其次，计算机预测工具整合了基本的化学和生物学知识，超越了单参数关系或通用盒模型。第三，一种标准化的方法来预测和测量植物中新化合物和逸散化合物的转运将增加未来研究的价值。分层方法结合多学科知识，生成维管植物中化学运输和命运的整体图景，特别是与食物有关的。增加关于植物有机分子吸收和转运的知识将广泛影响科学和工程学科，包括：a)预测作物对灌溉水中污染物的吸收，b)通过植物修复去除地下污染物，以及c)指导植物作为植物法医中地下污染的生物传感器的使用。这三种方法都能保护人类健康。农业化学发展和基础植物生物学也将受益于先进的工具来理解和预测有机分子运输，包括植物激素和群落信号。鉴于最近的突破，阐明了根的跨膜运输与哺乳动物肠膜和血脑屏障的相似性，长期的价值可能对许多领域都是巨大的。所提出的平台预测所提出的化合物的运输，许多注定是未来的新兴和逸散化合物。从广义上说，这一努力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，因为人类的互动缩短了水循环，可能会将污染物输送到食物链中并可能向上输送。调查结果将通过各种实践演示和基于媒体的例子纳入众多外联工作，以吸引不同层次的教育和不同的公民。所有的努力都依赖于对植物的熟悉，以传达健康和污染物影响的更大信息。这项工作直接转化为教育平台，有利于污染评估和城市园艺的安全，在受破坏的城市地区，暴露的可能性增加。总的来说，社会需要更好地了解污染物进入全球食品供应的情况，以避免出现在污染物出现之前几十年就广泛使用化学品导致全球分布的情况。

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.