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DOE OSTI2020

Preparation of cyclohexene isotopologues and stereoisotopomers from benzene

The hydrogen isotopes deuterium (D) and tritium (T) have become essential tools in chemistry, biology and medicine1. Beyond their widespread use in spectroscopy, mass spectrometry and mechanistic and pharmacokinetic studies, there has been considerable interest in incorporating deuterium into drug molecules1. Deutetrabenazine, a deuterated drug that is promising for the treatment of Huntington’s disease2, was recently approved by the United States’ Food and Drug Administration. The deuterium kinetic isotope effect, which compares the rate of a chemical reaction for a compound with that for its deuterated counterpart, can be substantial1,3,4. The strategic replacement of hydrogen with deuterium can affect both the rate of metabolism and the distribution of metabolites for a compound5, improving the efficacy and safety of a drug. The pharmacokinetics of a deuterated compound depends on the location(s) of deuterium. Although methods are available for deuterium incorporation at both early and late stages of the synthesis of a drug6,7, these processes are often unselective and the stereoisotopic purity can be difficult to measure7,8. Here we describe the preparation of stereoselectively deuterated building blocks for pharmaceutical research. As a proof of concept, we demonstrate a four-step conversion of benzene to cyclohexene with varying degrees of deuterium incorporation, via binding to a tungsten complex. Using different combinations of deuterated and proteated acid and hydride reagents, the deuterated positions on the cyclohexene ring can be controlled precisely. In total, 52 unique stereoisotopomers of cyclohexene are available, in the form of ten different isotopologues. This concept can be extended to prepare discrete stereoisotopomers of functionalized cyclohexenes. Such systematic methods for the preparation of pharmacologically active compounds as discrete stereoisotopomers could improve the pharmacological and toxicological properties of drugs and provide mechanistic information related to their distribution and metabolism in the body.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Connectivity and edge effects increase bee colonization in an experimentally fragmented landscape

Though landscape corridors increase dispersal of many animals and plants, it remains unknown whether these positive effects extend to the process of colonization and establishment of new populations in fragments. Working in experimentally fragmented landscapes, we tested how two aspects of habitat fragments altered by corridors – connectivity and edge-to-area ratio – determine patterns of colonization by a solitary, cavity-nesting bee Megachile rotundata. We found that though connectivity initially affected rates of nest-site occupation, edge-to-area ratio ultimately determined the final patterns of patch occupation and nest building, likely due to habitat selection by our focal species. Bee colonization was also higher in patches with higher abundances of their preferred food resources, flowers from the Fabaceae family. Our results show the importance of considering the effects of both connectivity and edge on population dynamics in habitat-based conservation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Allometric Trophic Networks From Individuals to Socio-Ecosystems: Consumer–Resource Theory of the Ecological Elephant in the Room

A well-known parable is that of the blind men studying an elephant each of which assert the elephant is the part they first hold in their hands, e.g., “rope!” says the tail holder while the leg holder asserts “tree!” The various subdisciplines of ecology appear similar in that we each engage in our enthusiastic but at least somewhat myopic study with remarkably limited agreement or even discussion about the overall system which we all study. Allometric trophic network (ATN) theory offers a path out of this dilemma by integrating across scales, taxa, habitats and organizational levels from physiology to ecosystems based on consumer-resource interactions among co-existing organisms. The network architecture and the metabolic and behavioral processes that determine the structure and dynamics of these interactions form the first principles of ATN theory, which in turn provides a synthetic overview and powerfully predictive framework for ecology from organisms to ecosystems. Beyond ecology, ATN theory also synthesizes eco-evolutionary and socio-ecological research still largely based on consumer-resource mechanisms but respectively integrated with different processes including natural selection and market mechanisms. This paper briefly describes foundations, advances, and future directions of ATN theory including predicting an ecosystem’s phenotype from its community’s genotype in order to accelerate more predictive and unified understanding of the complex systems studied by ecologists and other environmental scientists.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

CRISPR/Cas9 editing of p-COUMAROYL-CoA:MONOLIGNOL TRANSFERASE 1 in maize alters phenolic metabolism, lignin structure, and lignin-first biomass processing

Valorization of lignocellulosic biomass for sustainable production of high-value chemicals is challenged by the complexity of lignin, a phenolic biopolymer. Beyond the classical lignin monomers derived from p-coumaryl, coniferyl, and sinapyl alcohol, grass lignins incorporate substantial amounts of monolignol p-coumarates that are produced by p-COUMAROYL-CoA:MONOLIGNOL TRANSFERASE (PMT). Here, the CRISPR/Cas9-mediated mutation of ZmPMT1 in maize enabled the design of biomass depleted in p-coumaroylated lignin and enriched in guaiacyl lignin. Lignin-first biorefining of stem biomass from zmpmt1 mutants by reductive catalytic fractionation (RCF) generated a lignin oil depleted in carboxylates and enriched in guaiacyl-derived alcohols, which are desirable substrates for bio-based polyurethane synthesis. Furthermore, the reported lignin engineering in maize is a promising strategy for designing a dual-purpose crop, providing both food and feed, along with a renewable feedstock for the production of plant-based chemicals.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Data for Rewiring Yeast Metabolism for Producing 2,3-Butanediol and Two Downstream Applications: Techno-Economic Analysis and Life Cycle Assessment of Methyl Ethyl Ketone (MEK) and Agricultural Biostimulant Production

Rising concerns for sustainability and global climate change have driven the development of sustainable production pathways for biofuels and chemicals from lignocellulosic biomass via integrated biological and chemical processes. We constructed an engineered Saccharomyces cerevisiae capable of producing 2,3-butanediol (2,3-BDO) from glucose without accumulating ethanol and glycerol, which hinder downstream processing of 2,3-BDO, through extensive metabolic reprogramming. Specifically, we introduced heterologous 2,3-BDO biosynthetic enzymes and deleted the major isozymes of ethanol and glycerol biosynthetic enzymes. In addition, we introduced an NAD+ regenerating Pyruvate-Malate (PM) cycle and enhanced the NAD+ regenerating capability of the PM cycle to resolve the redox imbalance from the deletion of ethanol and glycerol production pathways. The resulting engineered yeast produced 109.9 g/L of 2,3-BDO with a productivity of 1.0 g/L/h and a yield of 0.36 g/g glucose in a fed-batch fermentation. We also conducted techno-economic analysis (TEA) and life cycle assessment (LCA) of the production of methyl ethyl ketone (MEK) through catalytic dehydration of 2,3-BDO. A TEA based on the experimental results indicated that the minimum product selling price (MPSP) was estimated to be $1.90/kg. Regarding cradle-to-grave LCA, 100-year global warming potential (GWP100) and fossil energy consumption (FEC) were found to be 0.37 kg CO2 eq/kg and 3.1 MJ/kg, respectively. These results demonstrated the feasibility of cost-competitive and sustainable bio-based MEK production via yeast fermentation. In addition, we explored the possibility of using the fermentation broth containing 2,3-BDO as a biostimulant inducing drought tolerance in plants. As a result, the yeast 2,3-BDO fermentation broth can induce drought tolerance in Arabidopsis thaliana without a complicated purification process.

Economics↗

DOE OSTI2022

Development of spirulina for the manufacture and oral delivery of protein therapeutics

The use of the edible photosynthetic cyanobacterium Arthrospira platensis (spirulina) as a biomanufacturing platform has been limited by a lack of genetic tools. Here we report genetic engineering methods for stable, high-level expression of bioactive proteins in spirulina, including large-scale, indoor cultivation and downstream processing methods. Following targeted integration of exogenous genes into the spirulina chromosome (chr), encoded protein biopharmaceuticals can represent as much as 15% of total biomass, require no purification before oral delivery and are stable without refrigeration and protected during gastric transit when encapsulated within dry spirulina. Oral delivery of a spirulina-expressed antibody targeting campylobacter—a major cause of infant mortality in the developing world—prevents disease in mice, and a phase 1 clinical trial demonstrated safety for human administration. Spirulina provides an advantageous system for the manufacture of orally delivered therapeutic proteins by combining the safety of a food-based production host with the accessible genetic manipulation and high productivity of microbial platforms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Are Marine Low Cloud Droplet Concentrations Buffered by Entrained Aitken‐Mode Aerosol (Final Technical Report)

During the summertime, the high-latitude oceans come to life with green phytoplankton, which gain their energy from sunlight and are food for sea creatures small and large. When the phytoplankton are eaten or die, sulfur-rich gases are released under the ocean surface and mix into the air. Observations suggest that, over the Southern Ocean, frequent storms lift this air high into the atmosphere while raining out particulates like salt. As a result, the sulfur-rich air then spawns high concentrations of small ‘Aitken-mode’ aerosol particles. We hypothesize that these particles work their way down into the marine boundary layer, where they can replenish the supply of cloud-condensation nuclei scavenged by frequent precipitation. Further, this process maintains high concentrations of liquid cloud droplets in austral summer, promoting more sunlight to be reflected to space. We call this ‘Aitken buffering’. The primary objective of this project has been to document and test what role Aitken-mode aerosols play in clouds over the Southern Ocean and elsewhere. This effort has included three main components: 1) developing a computer model that realistically simulates the aerosol processes and the small-scale turbulent air motions that move aerosols around and create the clouds, 2) using that model to interpret and extend these observations for process understanding, by allowing different factors that contribute to the aerosol budget, such as surface wind speed, precipitation, surface gas exchange, etc. to be separated, and 3) studying Aitken-mode aerosol and its variability with a focus over the Southern Ocean and Antarctica, using data from Atmospheric Radiation Measurement (ARM) sites and other available observations. Initial computer studies in more idealized conditions found that elevated concentrations of Aitken-mode aerosols above the clouds could help prevent the breakup of those clouds by acting as cloud-condensation nuclei after they were entrained into the cloudy boundary layer. Simulations of a day during the ACE-ENA field campaign showed that Aitken-mode aerosols could also prevent cloud breakup under more realistic conditions. A new method that extracts information about Aitken-mode aerosols from measurements of aerosols onto which cloud droplets can form finds that Aitken-mode aerosols do vary seasonally over the Southern Ocean, with a peak in summertime, as described above. Other work during this project has focused on understanding how patterns of water vapor, clouds and precipitation are coupled within low-lying clouds over the oceans, and also on how cloud droplets cluster within clouds and how the distribution of cloud droplet sizes change as dry air is mixed into clouds, with the latter studies also using observations from ACE-ENA.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Bioenergy crops as alternative feedstocks for recovery of anthocyanins: A review

Anthocyanins are plant-based pigments known for their wide range of industrial applications. Berries, grapes, purple yam, purple corn, and black rice are among the chief dietary sources of anthocyanins. However, these sources have a well-established market in the food sector and cannot be diverted completely for the extraction of anthocyanins. Hence, there is a need to identify alternative sources of these natural colorants. In this review, color-bearing bioenergy crops with high productivity such as miscanthus, sorghum, and sugarcane have been proposed as potential feedstocks for the recovery of anthocyanins as co-products. The role of genetic modification in the biosynthesis of anthocyanins in these crops has been discussed. A consolidated bioprocessing approach has been proposed for the recovery of anthocyanins from bioenergy crops along with the production of bioethanol and lignin-based chemicals. Such an integrated process could make the overall process for the production of biofuels cost-effective.

09 BIOMASS FUELS↗

DOE OSTI2022

Promise of nonthermal plasmas in addressing emerging environmental and health problems: Present and future

Nonthermal atmospheric pressure plasmas transform input electrical energy efficiently into reactive species, charged particles, and photons. This “activated gas” is being investigated as solutions for a range of environmental and health problems facing society today. In this Perspective, we take a cursory look at a few of these societal problems and the reflected role that plasmas may play in charting the pathway to a solution buoyed by supporting research. Here, we survey the plasma-based opportunities in the removal of trace contaminants in water supporting methodologies such as water reuse, which addresses scarcity and pollution, the opportunity posed by plasmas-based chemical depolymerization for plastics recycling, and the application of plasmas for food security, which includes sterilization of foodstuffs and the improvement of crop yield. Finally, we also included a short review on how plasmas may help control disease spread. In each case, the scope of the problem is presented along with the potential plasma-based solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

An electron-bifurcating “plug” to a protein nanowire in tungsten-dependent aldehyde detoxification

Members of the tungsten-containing oxidoreductase (WOR) family, which contain a tungstopyranopterin (Tuco) cofactor, are typically either monomeric (WorL) or heterodimeric (WorLS). These enzymes oxidize aldehydes to the corresponding acids while reducing the redox protein ferredoxin. They have been structurally characterized mainly using WORs from hyperthermophilic archaea. The WORs of some bacteria contain three additional subunits of the BfuABC family and these chimeric WorABCSL enzymes catalyze an electron-bifurcating reaction in which aldehyde oxidation is coupled to the simultaneous reduction of ferredoxin and nicotinamide adenine dinucleotide. In human gut microbes, electron bifurcation by WorABSL is proposed to enable the detoxification of aldehydes generated from cooked foods and in the tungstocentric production of beneficial short chain fatty acids from lactate, potentially impacting health. Herein we present the high-resolution cryogenic electron microscopy (cryo-EM) structure of the WorABCSL purified from the bacteriumAcetomicrobium mobile.The structure reveals a surprising 1:3 stoichiometry between WorABC and WorSL, with the WorSL units forming a nanowire-like architecture leading from three Tuco-containing catalytic sites in WorL via strings of multiple iron-sulfur clusters in WorS to a single bifurcating WorABC core. Our structure uncovers a distinct domain arrangement that links three Tuco-dependent aldehyde oxidation sites with the bifurcation process and potentially facilitates environmental aldehyde oxidation.

Science & Technology - Other Topics↗

DOE OSTI2020

Microbiological, Physicochemical, and Immunological Analysis of a Commercial Cashew Nut-Based Yogurt

Nut-based milks and yogurts are gaining popularity, but may not offer the same benefits as dairy yogurts to consumers. Cashew nuts often cause severe allergic reactions, and cashew nut allergens are stable to several types of processing. To compare its characteristics to dairy yogurt and characterize the effects of fermentation on the Ana o 1–3 cashew nut allergens, a commercial yogurt made from cashew nuts (Cashewgurt) was evaluated for microbiological, physiochemical, and immunological properties. Average counts for lactobacilli and Streptococcus thermophilus were greater than 10 million colony forming units per milliliter, indicating the capacity to provide a health benefit. Cashewgurt pH and viscosity values were comparable to cow milk yogurts, and it was off white in color. SDS-PAGE analysis indicated a clear reduction in Ana o 1 and 2, and immuno-assay with polyclonal anti-cashew IgG antibody and cashew-allergic IgE indicated an overall reduction in allergen content. In contrast, SDS-PAGE, mass spectrometry, immunoblot, and ELISA all revealed that Ana o 3 was relatively unaffected by the fermentation process. In conclusion, Ana o 1 and Ana o 2 are sensitive to degradation, while Ana o 3 survives lactic acid bacterial fermentation during yogurt production. The analysis presented here indicates that cashew nut yogurt is not suitable for those with cashew nut allergy.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Techno-economic analysis of hydroprocessed renewable jet fuel production from pennycress oilseed

Commercial production of jet fuel from biobased feedstocks is still encumbering, mainly due to their high production cost and competition with food resources. Pennycress oilseed is a potential jet fuel feedstock which can be supplied at a lower price compared to similar oilseeds, such as soybean and canola. However, the technoeconomics of pennycress-based jet fuel production needs to be evaluated. The objective of this study was to assess the technical feasibility and costs of hydroprocessed renewable jet fuel (HRJ) production from pennycress. The production capacity was considered to be 18.9 million L/yr (5 million gal/yr). The analysis considered pennycress grain handling and conditioning, oil extraction and conversion to HRJ and byproducts, i.e., LPG, naphtha and green diesel, through hydroprocessing technology, as well as pennycress meal processing as boiler fuel and wastewater treatment. Total investment for establishing the HRJ biorefinery at the selected capacity was estimated to be 90.8 million USD. Minimum selling price (MSP) of HRJ was estimated to be 1.2 USD/L, which was comparable to the MSP of HRJ from similar oilseeds, including soybean and canola. It could also be further reduced by supplying pennycress grain at a lower price, increasing the oil content and increasing the production capacity of the biorefinery. Furthermore, the outcomes of this research would help establish the performance targets needed to reach the economic viability of HRJ production from pennycress at the commercial scale.

09 BIOMASS FUELS↗

DOE OSTI2025

Life Cycle Assessment of Methanol from Fossil, Biomass, and Waste Sources, and Its Use as a Marine Fuel in Dual-Fuel Engines

Methanol is gaining interest in the marine sector from energy security and reducing emissions perspective. This study provides a comparative life cycle assessment of methanol as a marine fuel, across GHG and criteria air pollutant emission metrics, when it is used in a dual-fuel engine. Twelve methanol pathways from four different feedstock categories were considered, including (1) cellulosic biomass forest residues and clean pine mix, corn stover, switchgrass, and miscanthus; (2) organic wastes renewable natural gas from wastewater sludge, swine manure, food waste, and landfill gas; (3) fossil resources coal and natural gas (NG); and (4) e-methanol using captured carbon dioxide. When used in a dual-fuel engine with pilot fuel, life cycle GHG emissions for woody biomass-based methanol were approximately 19 gCO 2 e MJ −1 , while emissions from waste-based sources ranged between −154 and 31 gCO 2 e MJ −1 . Methanol from renewable sources showed a GHG reduction potential between 58 and 226% compared to conventional NG-based methanol (122 gCO 2 e MJ −1 ), primarily due to the avoided emissions from conventional waste management. When carbon from process emissions were captured, the reduction could be up to 327%. All pathways exhibited lower NO X , and particulate matter emissions compared to the baseline marine fuel (MGO 0.1% sulfur), while woody biomass and coal pathways had higher SO X emissions.

09 BIOMASS FUELS↗

DOE OSTI2022

Electrochemical Probing of Steric, Electrostatic and Hydrophobic Interactions of Large Cations in Polymers of Intrinsic Microporosity

Porous membranes have been used for many applications, including separations in biotechnology, the food industry, water purification, and even energy storage devices. The benefit of polymers of intrinsic microporosity (PIMs) is their consistently sized nanopore channels. Inherent functionalities of the PIM structure not only create these channels but are also available for further modifications that can change the interactions of ions and molecules inside of the pore. Here we design solid state nanopores on which are drop-casted two different PIMs, functionalized with either a cyano group or a carboxylic acid. Ionic transport through the membranes is investigated based on pore size and charge-charge interactions, as well as steric and hydrophobic interactions. Achieving specific ion selectivity with easily processable porous membranes opens new avenues for water purification strategies and energy storage.

25 ENERGY STORAGE↗

DOE OSTI2022

Scaling Sustainable Biochar Research & Commercialization for Agriculture & Conservation: A Summary from a Stakeholder Convening

Biochar is a carbon-rich substance with the potential to increase soil carbon sequestration, reduce greenhouse gas (GHG) emissions and improve soil health. When used as part of soil health management systems, biochar can provide multiple synergistic benefits for the agricultural sector and society, while also supporting the production of renewable, climate-neutral biofuels. Establishing a pyrolysis biochar bioenergy industry (PBBI) is necessary to harness the environmental benefits of biochar. To galvanize the necessary coordination to support a PBBI, the Foundation for Food & Agriculture Research (FFAR), the National Center for Appropriate Technology (NCAT), and American Farmland Trust (AFT) co-hosted a virtual convening event on biochar research and commercialization in March 2022. Participants represented a diverse set of stakeholders, including biochar producers, agricultural producers, and members of nonprofit, industry and government agencies. This whitepaper offers a summary of the convening, as well as insights from subsequent stakeholder engagement. Sustainably sourced, fit-for-purpose biochar can be a powerful tool in the soil health management systems and climate-smart toolbox, with decades of research supporting the soil, environment, production, and climate benefits. However, because biochar represents a range of feedstocks, processes and products, there is a critical need to: • Coordinate efforts to characterize and test the application of biochar types across locations with diverse soil and management conditions • Address research and decision-support gaps • Support the growing industry These objectives can be addressed or advanced through a coordinated strategy. To support establishment of this strategy, the convening participants identified key gaps in implementation and research. The experiences of foresters, ranchers, and farmers already using biochar, some of whom participated in the convening, helped inform priorities. Key gaps include: • Practical, applied on-farm research • Supporting management for agricultural productivity • Maximum benefits for conservation • Decision support • Life Cycle Assessment (LCA) • Quantification of climate mitigation potential Existing research gaps include: • Potential synergies among biochar, soil organic matter, and enhanced rock weathering • Development of new storage reservoirs for biochar in industrial products Convening participants further provided next steps for rapidly developing a PBBI to produce sustainable, fit-for-purpose biochars that increase soil health and mitigate climate change. Participants also stressed the need for actionable, coordinated, large-scale research relevant to commercial production in the next five years. To have a chance to reduce greenhouse gas emissions, we need an array of tools that would aid in mitigation; a coordinated strategy to enable biochar to be an effective tool in the climate-smart toolbox must be created; We cannot wait 50 years.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Predicting the effects of climate change on the cross-scale epidemiological dynamics of a fungal plant pathogen

The potential for climate change to exacerbate the burden of human infectious diseases is increasingly recognized, but its effects on infectious diseases of plants have received less attention. Understanding the impacts of climate on the epidemiological dynamics of plant pathogens is imperative, as these organisms play central roles in natural ecosystems and also pose a serious threat to agricultural production and food security. We use the fungal ‘flax rust’ pathogen (Melampsora lini) and its subalpine wildflower host Lewis flax (Linum lewisii) to investigate how climate change might affect the dynamics of fungal plant pathogen epidemics using a combination of empirical and modeling approaches. Our results suggest that climate change will initially slow transmission at both the within- and between-host scales. However, moderate resurgences in disease spread are predicted as warming progresses, especially if the rate of greenhouse gas emissions continues to increase at its current pace. These findings represent an important step towards building a holistic understanding of climate effects on plant infectious disease that encompasses demographic, epidemiological, and evolutionary processes. A core result is that neglecting processes at any one scale of plant pathogen transmission may bias projections of climate effects, as climate drivers have variable and cascading impacts on processes underlying transmission that occur at different scales.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

All-Polyester Multilayer Plastics (‘All-Polyester MLPs’): A Redesign for Inherently Recyclable Plastics

Multilayer plastics (MLPs) are widely used in modern packaging because they combine multiple functions such as oxygen and moisture barriers, mechanical strength, puncture resistance, and heat sealability into lightweight and cost-effective packaging solutions. These attributes are essential for food, beverage, pharmaceutical, and consumer goods packaging. However, conventional commercial MLPs typically consist of five to twelve layers made from chemically incompatible materials, including polyolefins, polyethylene terephthalate, nylon, ethylene-vinyl alcohol (EVOH), adhesives, and tie layers. This complexity makes MLPs extremely difficult to recycle. As a result, the vast majority of multilayer plastics (MLPs) are disposed of through landfilling or incineration. This disposal pathway perpetuates demand for virgin material production, thereby driving high industrial energy consumption, increasing greenhouse gas (GHG) emissions, and contributing to the long-term accumulation of plastic waste. The scope of work included: (1) Design and fabrication of all-polyester multilayer structures using commercially relevant processing methods; (2) Experimental validation of barrier, mechanical, and sealing performance; (3) Demonstration of both mechanical and chemical recycling pathways; and (4) Comprehensive techno-economic analysis (TEA) and life-cycle assessment (LCA) to quantify cost, energy, and environmental impacts.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Inferring pesticide toxicity to honey bees from a field‐based feeding study using a colony model and Bayesian inference

Abstract Honey bees are crucial pollinators for agricultural crops but are threatened by a multitude of stressors including exposure to pesticides. Linking our understanding of how pesticides affect individual bees to colony‐level responses is challenging because colonies show emergent properties based on complex internal processes and interactions among individual bees. Agent‐based models that simulate honey bee colony dynamics may be a tool for scaling between individual and colony effects of a pesticide. The U.S. Environmental Protection Agency (USEPA) and U.S. Department of Agriculture (USDA) are developing the VarroaPop + Pesticide model, which simulates the dynamics of honey bee colonies and how they respond to multiple stressors, including weather, Varroa mites, and pesticides. To evaluate this model, we used Approximate Bayesian Computation to fit field data from an empirical study where honey bee colonies were fed the insecticide clothianidin. This allowed us to reproduce colony feeding study data by simulating colony demography and mortality from ingestion of contaminated food. We found that VarroaPop + Pesticide was able to fit general trends in colony population size and structure and reproduce colony declines from increasing clothianidin exposure. The model underestimated adverse effects at low exposure (36 µg/kg), however, and overestimated recovery at the highest exposure level (140 µg/kg), for the adult and pupa endpoints, suggesting that mechanisms besides oral toxicity‐induced mortality may have played a role in colony declines. The VarroaPop + Pesticide model estimates an adult oral LD 50 of 18.9 ng/bee (95% CI 10.1–32.6) based on the simulated feeding study data, which falls just above the 95% confidence intervals of values observed in laboratory toxicology studies on individual bees. Overall, our results demonstrate a novel method for analyzing colony‐level data on pesticide effects on bees and making inferences on pesticide toxicity to individual bees.

59 BASIC BIOLOGICAL SCIENCES↗