• Researchers' novel tool to help develop

    From ScienceDaily@1:317/3 to All on Wed Mar 30 22:30:46 2022
    Researchers' novel tool to help develop safer pesticides

    Date:
    March 30, 2022
    Source:
    George Washington University
    Summary:
    Researchers have developed a new computational approach to rapidly
    screen pesticides for safety, performance and how long they will
    endure in the environment. Moreover, and most importantly, the
    new approach will aid in the design of next-generation molecules
    to develop safer pesticides.



    FULL STORY ========================================================================== Researchers have developed a new computational approach to rapidly screen pesticides for safety, performance and how long they will endure in the environment. Moreover, and most importantly, the new approach will aid
    in the design of next-generation molecules to develop safer pesticides.


    ==========================================================================
    The majority of commercial chemicals that enter the market in the
    United States every year have insufficient health and safety data. For pesticides, the U.S.

    Environmental Protection Agency uses a variety of techniques to
    fill data gaps in order to evaluate chemical hazard, exposure and
    risk. Nonetheless, public concern over the potential threat that these chemicals pose has grown in recent years, along with the realization
    that traditional animal-testing methods are not pragmatic by means of
    speed, economics or ethics. Now, researchers at the George Washington University have developed a new computational approach to rapidly screen pesticides for safety, performance and how long they will endure in the environment. Moreover, and most importantly, the new approach will aid
    in the design of next-generation molecules to develop safer pesticides.

    "In many ways, our tool mimics computational drug discovery, in which
    vast libraries of chemical compounds are screened for their efficacy and
    then tweaked to make them even more potent against specific therapeutic targets," Jakub Kostal, an assistant professor of chemistry at GW and
    principal investigator on the project, said. "Similarly, we use our systems-based approach to modify pesticides to make them less toxic
    and more degradable, while, at the same time, making sure they retain
    good performance. It's a powerful tool for both industry and regulatory agencies that can help design new, safer analogs of existing commercial agrochemicals, and so protect human life, the environment and industry's
    bottom line." Using their model, the team analyzed 700 pesticides from
    the EPA's pesticide registry. The model considered a pesticide's likely persistence or degradation in the environment over time, its safety,
    and how well it performed at killing, repelling or controlling the
    target problem.

    They found that only 52, or 7%, of the chemical compounds analyzed
    fulfilled the criteria for a safe chemical. According to the researchers,
    while the results from the analysis suggest most pesticides are likely
    not safe, many could be made safer by modifying their molecular structure
    in ways that would reduce their toxicity without sacrificing performance.

    "Our analysis reveals there is definitely room for improvement when it
    comes to developing safer pesticides," Jessica Lewer, a graduate student
    at GW and lead author on the paper, said. "Moreover, the computational
    approach we've developed to better screen and design safe pesticides
    can be used as a blueprint and applied to other industries that rely
    on commercial chemicals, for example cosmetics and cleaning products."
    Going forward, the team hopes to augment their model with pesticide
    design from biobased, renewable chemical building blocks to advance sustainability goals in chemical design.


    ========================================================================== Story Source: Materials provided by George_Washington_University. Note:
    Content may be edited for style and length.


    ========================================================================== Journal Reference:
    1. Jessica M. Lewer, Zachary R. Stickelman, Jessica H. Huang, John F.

    Peloquin, Jakub Kostal. Structure-to-process design framework for
    developing safer pesticides. Science Advances, 2022; 8 (13) DOI:
    10.1126/ sciadv.abn2058 ==========================================================================

    Link to news story: https://www.sciencedaily.com/releases/2022/03/220330141434.htm

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