Green chemistry principles can be very successfully applied to agrochemicals. The initial step for creating green pesticides is the design of the compounds. Synthetic compounds that are designed off nature's chemistry are termed "biorational" compounds. Once a need for improved "green" pesticides has been identified, the process of design begins, with many green principles in mind. The major steps of that process are: 1. Screen natural products to identify the best lead molecule or molecules. 2. Consider need for new product in the targeted market. 3. Identify the limitations of the natural lead molecule: perhaps needs greater potency, longer residual time, safer toxicology profile, lower cost, different soil-binding properties, photostability, different volatility profile, etc. 4. Develop improvement strategies: to increase efficacy, lengthen residual time, enhance safety to non-targets, etc. 5. Consider synthesizing derivatives that incorporate the lead molecule into the biorational molecule. Maintain green principles. 6. Consider synthesizing analogues that substitute certain functionalities or groups for moieties extant in the lead molecule. Maintain green principles. 7. Test series of closely-related biorational compounds for obvious trends in efficacy or other important criteria. 8. Develop structure-activity relationships (SAR) or quantitative structure-activity relationships (QSAR) to establish vectors for further exploration (SAR) or equations that can be used to predict efficacy of hypothetical biorational molecules, before actually making them. 9. "Toxicology considerations", i.e., potential hazards that could be encountered in mammalian testing for LD50 or other tox endpoints. 10. Find out if patent protection is feasible for the most desirable of the biorational molecules? 11. Determine if there would be any likely special challenges in formulation of the best molecules. 12. Investigate costs of starting materials, number of steps in synthetic route, etc. 13. Assess commercial opportunity viz. available space in the market versus competitors' products. Superior properties of new biorationals. The push for greener pesticides of all types has become more urgent. In certain situations, potency and persistence are still the dominant desirable characteristics for a pesticide. However, greener structures, environmental degradability, favorable ecotoxicology, and general safety have become very important principles for many pest-management scenarios.

Design principles for biorational pesticides

ACS Fall 2020 Virtual Meeting

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