Computational platform for Green Chemistry

绿色化学计算平台

• 批准号: 8710797
• 负责人: Glenn John Myatt
• 金额: $ 14.92万
• 依托单位: LEADSCOPE, INC.
• 依托单位国家: 美国
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-06-03 至 2017-02-28
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8710797
• 关键词: Acute; Adverse effects; Animal Experiments; Animals; Benign; Biodegradation; Biological; Biological Assay; Case Study; Chemical Industry; Chemical Structure; Chemicals; Chemistry; Chronic; Computer Simulation; Computers; Cosmetics; Coupled; Data; Databases; Decision Making; Development; Disease; Drug Industry; Endocrine disruption; Endocrine system; Ensure; Environment; Evaluation; Event; Functional disorder; Goals; Health; Human; In Vitro; Lead; Literature; Malignant Neoplasms; Marketing; Measures; Metabolism; Methodology; Modeling; Organ; Pesticides; Pharmaceutical Preparations; Phase; Process; Productivity; Protocols documentation; Quantitative Structure-Activity Relationship; Research Personnel; Risk; Safety; Series; Testing; Time; Toxic effect; Training; Water Supply; base; cost; design; hazard; in vitro Assay; in vitro testing; in vivo; novel strategies; product development; programs; public health relevance; reproductive; research and development; research study; tool

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.

描述（由申请人提供）：建立绿色化学领域是为了减少甚至消除引入新化学产品（如新农药、化妆品或药物）对人类健康或环境的任何负面影响。不幸的是，目前用于测试化学品的方法是昂贵的，耗时的，并且需要使用和牺牲数百只动物，这使得它们在整个产品开发过程中的常规使用是不切实际的。正在开发更快、更便宜的化学品测试新方法。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，最终将有可能在整个化学研发过程中做出安全性决定。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。该信息将用于制定缓解任何已识别风险的设计决策。第一阶段提案的目的是了解这些测试的组合如何能够预测与激素系统中断有关的具体影响，例如生殖问题，以及任何拟议的化学品是否可能在供水中持续存在。这些案例研究将指导如何扩展该项目下一阶段的方法，最终导致商业计算平台。该产品将使研究人员能够创造出设计上无害的新化学产品。这一计算机平台的最终使用将降低研发成本，并能够开发对人类健康和环境产生较少不利影响的产品。