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Structure-to-process design framework for developing safer pesticides.

ABSTRACT: Rational design of pesticides with tunable degradation properties and minimal ecotoxicity is among the grand challenges of green chemistry. While computational approaches have gained traction in predictive toxicology, current methods lack the necessary multifaceted approach and design-vectoring tools needed for system-based chemical development. Here, we report a tiered computational framework, which integrates kinetics and thermodynamics of indirect photodegradation with predictions of ecotoxicity and performance, based on cutoff values in mechanistically derived physicochemical properties and electronic parameters. Extensively validated against experimental data and applied to 700 pesticides on the U.S. Environmental Protection Agency's registry, our simple yet powerful approach can be used to screen existing molecules to identify application-ready candidates with desirable characteristics. By linking structural attributes to process-based outcomes and by quantifying trade-offs in safety, depletion, and performance, our method offers a user-friendly roadmap to rational design of novel pesticides.

SUBMITTER: Lewer JM

PROVIDER: S-EPMC8967227 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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Structure-to-process design framework for developing safer pesticides.

Lewer Jessica M JM Stickelman Zachary R ZR Huang Jessica H JH Peloquin John F JF Kostal Jakub J

Science advances 20220330 13

Rational design of pesticides with tunable degradation properties and minimal ecotoxicity is among the grand challenges of green chemistry. While computational approaches have gained traction in predictive toxicology, current methods lack the necessary multifaceted approach and design-vectoring tools needed for system-based chemical development. Here, we report a tiered computational framework, which integrates kinetics and thermodynamics of indirect photodegradation with predictions of ecotoxic ...[more]

PMID: 35353571

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Project description:BackgroundGames are increasingly used in eHealth as a strategy for user engagement. There is an enormous diversity of end users and objectives targeted by eHealth. Hence, identifying game content that drives and sustains engagement is challenging. More openness in the game design process and motivational strategies could aid researchers and designers of future game-based apps.ObjectiveThis study aims to provide insights into our approach to develop game-based eHealth in practice with a case study (Personalised ICT Supported Services for Independent Living and Active Ageing [PERSSILAA]). PERSSILAA is a self-management platform that aims to counter frailty by offering training modules to older adults in the domains of healthy nutrition and physical and cognitive training to maintain a healthy lifestyle. We elaborate on the entire game design process and show the motivational strategies applied.MethodsWe introduce four game design phases in the process toward game-based eHealth: (1) end-user research, (2) conceptualization, (3) creative design, and (4) refinement (ie, prototyping and evaluations).ResultsFirst, 168 participants participated in end-user research, resulting in an overview of their preferences for game content and a set of game design recommendations. We found that conventional games popular among older adults do not necessarily translate well into engaging concepts for eHealth. Recommendations include focusing game concepts on thinking, problem-solving, variation, discovery, and achievement and using high-quality aesthetics. Second, stakeholder sessions with development partners resulted in strategies for long-term engagement using indicators of user performance on the platform's training modules. These performance indicators, for example, completed training sessions or exercises, form the basis for game progression. Third, results from prior phases were used in creative design to create the game "Stranded!" The user plays a person who is shipwrecked who must gather parts for a life raft by completing in-game objectives. Finally, iterative prototyping resulted in the final prototype of the game-based app. A total of 35 older adults participated using simulated training modules. End users scored appreciation (74/100), ease of use (73/100), expected effectivity and motivation (62/100), fun and pleasantness of using the app (75/100), and intended future use (66/100), which implies that the app is ready for use by a larger population.ConclusionsThe study resulted in a game-based app for which the entire game design process within eHealth was transparently documented and where engagement strategies were based on extensive user research. Our user evaluations indicate that the strategies for long-term engagement led to game content that was perceived as engaging by older adults. As a next step, research is needed on the user experience and actual engagement with the game to support the self-management of older adults, followed by clinical studies on its added value.

Project description:BackgroundAudit and feedback (A&F), the summary and provision of clinical performance data, is a common quality improvement strategy. Successful design and implementation of A&F-or any quality improvement strategy-should incorporate evidence-informed best practices as well as context-specific end user input.ObjectiveWe used A&F theory and user-centered design to inform the development of a web-based primary care A&F dashboard. We describe the design process and how it influenced the design of the dashboard.MethodsOur design process included 3 phases: prototype development based on A&F theory and input from clinical improvement leaders; workshop with family physician quality improvement leaders to develop personas (ie, fictional users that represent an archetype character representative of our key users) and application of those personas to design decisions; and user-centered interviews with family physicians to learn about the physician's reactions to the revised dashboard.ResultsThe team applied A&F best practices to the dashboard prototype. Personas were used to identify target groups with challenges and behaviors as a tool for informed design decision-making. Our workshop produced 3 user personas, Dr Skeptic, Frazzled Physician, and Eager Implementer, representing common users based on the team's experience of A&F. Interviews were conducted to further validate findings from the persona workshop and found that (1) physicians were interested in how they compare with peers; however, if performance was above average, they were not motivated to improve even if gaps compared to other standards in their care remained; (2) burnout levels were high as physicians are trying to catch up on missed care during the pandemic and are therefore less motivated to act on the data; and (3) additional desired features included integration within the electronic medical record, and more up-to-date and accurate data.ConclusionsWe found that carefully incorporating data from user interviews helped operationalize generic best practices for A&F to achieve an acceptable dashboard that could meet the needs and goals of physicians. We demonstrate such a design process in this paper. A&F dashboards should address physicians' data skepticism, present data in a way that spurs action, and support physicians to have the time and capacity to engage in quality improvement work; the steps we followed may help those responsible for quality improvement strategy implementation achieve these aims.

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Structure-to-process design framework for developing safer pesticides.

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Structure-to-process design framework for developing safer pesticides.

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