Computational platform for Green Chemistry

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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.