Computational platform for Green Chemistry

描述（由申请人提供）：绿色化学领域的建立是为了减少甚至消除新化学产品的引入对人类健康或环境的负面影响，如新的农药，化妆品或药物。不幸的是，目前测试化学品的方法既昂贵又耗时，而且需要使用和牺牲数百只动物，这使得它们在产品开发过程中的常规使用变得不切实际。测试化学物质的新方法正在开发中，这些方法更快、更便宜。这些测试依赖于体外测试和计算机模型等分析，通过使用这些新测试的分层电池，最终有可能在整个化学研发过程中对安全性做出决定。不同的测试方法应该在产品开发的不同阶段提供适当的置信度。这些信息将用于制定设计决策，以减轻任何已识别的风险。这一第一阶段建议的目标是了解这些测试的组合如何能够预测与荷尔蒙系统中断有关的具体影响，例如生殖问题，以及是否有任何拟议的化学品可能持续存在于供水中。这些案例研究将指导如何为项目的下一阶段扩展方法，最终形成商业计算平台。这将使研究人员能够创造出设计上无害的新化学产品。该计算机平台的最终使用将降低研发成本，并使开发对人类健康和环境不利影响较小的产品成为可能。

DESCRIPTION (provided by applicant): The field of green chemistry was established in order to reduce or even eliminate any negative impact from the introduction of new chemical products such as new pesticides, cosmetics, or drugs to human health or the environment. Unfortunately, current approaches for testing chemicals are expensive, time-consuming and require the use and sacrifice of hundreds of animals which makes their routine use throughout product development impractical. New approaches to testing chemicals are being developed that are faster and cheaper. These tests rely on assays such as in vitro tests and computer models, and by using a tiered battery of these new tests, it will be eventually possible to make decision on safety throughout the entire chemical R&D process. Different testing approaches should provide an appropriate confidence level at the different phases of product development. This information will be used to make design decisions that mitigate any identified risks. The objective of this phase I proposal is to understand how a combination of these tests is able to predict specific effects related to the disruption of the hormonal system such as reproductive problem as well as whether any proposed chemicals are likely to persist in the water supply. These case studies will direct how to extend the methodology for the next phase of the project that will ultimately lead to a commercial computational platform. This offering will enable researchers to create new chemical products that are benign by design. The eventual use of this computer platform will reduce R&D costs as well enable the development of products with fewer adverse effects to human health and the environment.