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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Variations in pharmacokinetic-pharmacodynamic target values across MICs and their potential impact on determination of susceptibility test interpretive criteria

Abstract Background An antibacterial drug’s susceptibility test interpretive criteria (STIC) are determined by integrating clinical, microbiological and pharmacokinetic-pharmacodynamic (PK-PD) data. PTA analysis plays a pivotal or supportive role in STIC determination and is heavily dependent on the PK-PD target values determined from animal PK-PD studies. Therefore, variations in PK-PD target values may impact STIC determination. Factors contributing to variation in the PK-PD target values include the number of and MICs for bacterial isolates used in animal PK-PD studies. Objectives To analyse the relationship between PK-PD target values and MICs, describe the variations in PK-PD target values of isolates and evaluate whether the proposed/target STICs were within the ranges of the MICs for isolates used in animal PK-PD studies. Methods A database was compiled for this research by screening animal PK-PD study reports submitted to the FDA from 10 new drug applications (NDAs). Results A relationship evaluation between PK-PD target values and MICs for tested isolates for seven drugs (that used AUC/MIC ratio as the PK-PD index) showed that, generally, the AUC/MIC values decreased with an increase in MIC. These target values were highly variable, with the percentage coefficient of variation ranging between 1% and 132% for isolates having the same MIC. For 16/27 (59%) drug/bacteria combinations from all 10 drugs, the proposed/target STICs were higher than the highest MIC for bacteria isolates evaluated, while 6/27 (22.5%) were lower. Conclusions This research suggests that careful considerations related to selection of bacterial isolates for animal PK-PD studies could strengthen the STIC determination process.

Waack, Ursula↗

DOE OSTI2020

Effective Missing Value Imputation Methods for Building Monitoring Data

To understand behaviors of natural and man-made events, such as energy consumption of buildings, which accounts for 40% of energy uses in the US, we deploy automated monitoring devices to record periodic observations. However, such experimental and observation data often contains problems and irregularities that have to be cleaned up before analyses. Due to various conditions affecting sensor operations, the communication channels, recording steps, or the recording media, the recorded data might have missing values, errors, or anomalous values. An effective way to clean up these problems is to replace these missing values, errors and anomalous values with expected values, a process generally known as imputation. In this work, we survey commonly used missing value imputation techniques and compare their performance on a set of building monitoring data. To compare the different types of sensor measurements with widely varying characteristics, we use normalized root mean squared error (NRMSE) as the key metric for the effectiveness of the imputation methods. We additionally consider periodicity and run time when considering comparing methods. Through extensive testing, we find that for small gap sizes, up to 8 consecutive missing values, linear interpolation performs the best; for larger gaps stretching up to 48 consecutive missing values, K-nearest neighbors provides the most accurate imputations; for even larger gaps, more computational intensive methods, such as matrix factorization, achieve the smallest NRMSE. Additionally, we observe that these computationally intensive algorithms not only provide accurate imputations for large gaps, but are also more robust across all types of sensors.

Cho, B↗

DOE OSTI2022

Influence of Hybridization on the Capacity Value of PV and Battery Resources

Utility-scale systems that combine solar photovoltaic and battery (PV+battery) technologies are growing in popularity on the U.S. bulk power system. The business case for PV+battery systems depends on both their ability to reduce costs and their ability to generate value synergies associated with the provision of energy, capacity, and ancillary services. Capacity value can constitute a significant portion of the value PV+battery hybrids provide to the grid (e.g., through avoided or deferred capacity) and receive through revenues. Throughout this report, we define capacity value as the monetary value of a plant's contribution towards the planning reserve margin, which ultimately depends on market rules and structures. PV+battery hybrids do not always fit into current market structures because of the interactions between the PV and battery components. Unique considerations for the capacity value of PV+battery hybrids include the disparate nature of participation models for PV and battery technologies in existing market rules and the potential influence of a shared interconnection capacity; limitations imposed by a shared inverter; limited ability to charge the battery in advance of capacity events if charging must be sourced from the coupled PV; and challenges or uncertainties associated with co-optimizing the operations of the PV and battery components. Grid operators are currently considering how market structures can be modified to optimally determine the capacity value provided by PV+battery systems, and the rules of how they are integrated into markets are still being written. As with any resource, poorly designed rules could increase the cost of energy and reduce system reliability, while well-designed rules could allow markets to receive the full benefits hybrid systems can offer without overcompensating them for the services they provide. Well-designed rules for PV+battery systems must consider the unique aspects listed above, while leveraging the commonalities with existing resource types. In this report, we summarize the technical capability and market rules that influence the capacity value of PV+battery systems. We further discuss the potential tradeoffs between computational complexity and accuracy for the various ways in which grid operators can credit PV+battery systems for capacity. Finally, we describe markets for capacity, survey current wholesale market rules applying to PV+battery systems, and provide a snapshot of the current regulatory landscape for PV+battery systems.

14 SOLAR ENERGY↗

DOE OSTI2022

Empirical Estimates of Transmission Value using Locational Marginal Prices [Slides]

This study focuses on one potential benefit of transmission infrastructure—congestion relief. It explores historical grid conditions from 2012 through the first half of 2022, and evaluates the marginal value of transmission in facilitating trade within and across regional boundaries by calculating differences in observed nodal wholesale power prices. The study finds that wholesale power prices exhibit stark geographic differences that, in many cases, are stable over time. Many regional and interregional transmission links have significant potential economic value from reducing congestion and expanding opportunities for trade. In fact, many links have hourly average pricing differences in 2021 that exceeded $\$15$/MWh—equivalent to $130 million per year for a 1000 MW link. The value of transmission is correlated with overall energy prices and varies by region and year. Critically, extreme conditions and high-value periods play an outsized role in the value of transmission, with 50% of transmission’s congestion value coming from only 5% of hours. Transmission planners run the risk of understating the benefits of regional and interregional transmission if extreme conditions and high-value periods are not adequately considered. These periods are natural features of actual market operations. As such, the study highlights the need for planners to more-comprehensively assess the value of transmission under both normal and extreme conditions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Cataloging and Quantifying Value Streams from Non-Powered Dam Conversion

Hydropower is a key resource in the United States’ renewable energy transition; however, only 3% of existing dams in the United States currently generate electricity. While many non-powered dams (NPDs) have the potential for energy generation, hydropower addition to these dams has been slow. This is likely due, in part, to perceptions that hydropower development has prohibitively long payback periods, especially in comparison to other renewable energy resources that have shorter development processes. On the other hand, powering some NPDs may unlock new value streams in addition to the value obtained from selling generated energy. There is a need to understand and quantify a wider range of additional value streams to help increase the feasibility of such hydropower projects. In this work, we catalog indirect value streams and difficult-to-quantify direct value streams from NPD retrofitting, specifying which stakeholders are affected, and what kind of impacts (positive or negative) might occur. We identify appropriate quantification methodologies for these indirect value streams and describe the best practices around their implementation for NPD site-level analysis. We also demonstrate the quantification of a few indirect value streams for a selected NPD site, allowing for easier integration of these value streams into future studies by providing basis and background for quantifying these elements.

13 HYDRO ENERGY↗

DOE OSTI2022

Quantifying Value and Representing Competitiveness of Electricity System Technologies in Economic Models

Evaluating competition between electricity technologies is challenging because it depends on both their costs and their values. While technology costs can typically be estimated from projections of the cost components - capital, fuel, and O&M - estimating a technology's value is more complex due to its dependence on its contributions to multiple different grid services, each with prices that can vary substantially over space and time. In this work, using an electricity model of the contiguous United States, we develop relationships between relative value and share of total generation for major electricity generation technologies which, when paired with projections of technology costs, can be used to estimate technology competitiveness. We identify significant differences in the relationship between relative value and generation share for variable renewable energy (VRE) and non-VRE sources, but we demonstrate that all technologies require consideration of their dynamic values (in addition to cost) when evaluating competitiveness. In addition, we demonstrate that relative value of a technology is substantially impacted by not only its own generation share but also other aspects of the system state, in particular the mix of other technologies present in the system. Finally, we use the developed relative value relationships in combination with projections of future technology costs in a coarse resolution model that competes technologies based on a comprehensive competitiveness metric: profitability-adjusted LCOE (PLCOE). We show that this simple representation of technology competition approximately recovers the generation mix from a detailed model, which is not possible using LCOE alone. Such an approach can be used to improve the representation of technology competition in coarse-resolution models such as integrated assessment models, for which simplified metrics are often needed.

electricity model↗

DOE OSTI2022

The locational value of distributed energy resources: A parcel-level evaluation of solar and wind potential in New York state

We report distributed energy resources (DERs) are poised to play a significant role in evolving power systems because of their flexibility to be sited in areas of high value to the grid. Traditional DER compensation frameworks, specifically net energy metering (NEM), inadequately communicate differences in the locational and temporal value of DER generation to the grid. As a transition from NEM, New York State's (NYS's) Value of Distributed Energy Resources (VDER) framework provides a methodology for calculating different value components that DERs offer the grid. To study the impacts of VDER frameworks on DER deployment, we developed a model to assess the value of distributed solar and wind systems configured as either a behind-the-meter system or a front-of-the-meter system for each parcel of land in NYS. Using parcel-level granularity, we can closely evaluate DER locational value and siting availability, particularly in urban and suburban settings. Our analysis finds while most DER generators would be modestly compensated for deferred transmission and distribution infrastructure upgrades (~0.01 $\$$/kWh for solar PV), a subset of projects receive significant value from this component (0.035 to 0.089 $\$$/kWh for top 5% of parcels for solar PV). Finally, our analysis finds VDER provides less overall compensation than NEM to the average DER generator, however, it increases access to compensation for front-of-the-meter DERs - a large and emerging market.

14 SOLAR ENERGY↗

DOE OSTI2024

Considerations for Defining G-Values for Aluminum-Clad Spent Nuclear Fuel

Sealed-canister dry storage of aluminum-clad spent nuclear fuel (ASNF) generated by research reactors is an alternative to current storage and disposition pathways as directed by the U.S. Department of Energy. The major challenge faced for this storage approach is radiolytic H 2 generation, including from the aluminum (oxy)hydroxide layers on the surface of ASNF. Experimental and modeling activities have been carried out to characterize the radiolytic yield as part of a DOE-sponsored research program to develop the technical basis for ASNF dry storage. The G-value is a commonly way to report results of radiolysis testing and is defined as the radiolytic yield of a species (e.g. molecular hydrogen) per unit radiation energy deposited into the material system. An independent technical review of the ASNF dry storage technical basis performed by Pacific Northwest National Laboratory raised questions about differences in G-value definitions used for experiments on ASNF surrogates consisting of aluminum samples with adherent (oxy)hydroxides compared to G-values reported in prior literature and how the magnitudes compared between different studies. Material systems resembling ASNF pose complications for measuring/defining G-values to predict the evolution of H 2 in a sealed canister, including i) accounting for radiolytic yields potentially arising from multiple sources, i.e., residual free (vapor), physisorbed, and chemisorbed/chemically bound waters; ii) deciding what portions of the multi-material system to include in the absorbed energy (radiation dose) calculation, considering possible energy exchange between materials as well as measurement limitations, and iii) capturing variations in G-value associated with non-linear yield vs. dose curves and/or dependence on the cover gas. This report summarizes previous literature information on radiolytic H 2 generation and associated G-values from mixed-material systems (generally oxides in contact with water or organic compounds) and from (oxy)hydroxides/hydrates to compare with the definitions and values for ASNF surrogate samples containing adherent aluminum (oxy)hydroxides.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Understanding the Value of Energy Storage for Power System Reliability and Resilience Applications

Abstract Purpose of Review The need for energy storage in the electrical grid has grown in recent years in response to a reduced reliance on fossil fuel baseload power, added intermittent renewable investment, and expanded adoption of distributed energy resources. While the methods and models for valuing storage use cases have advanced significantly in recent years, the value of enhanced resilience remains an open research question. Recent Findings The findings of the recent research indicate that energy storage provides significant value to the grid, with median benefit values for specific use cases ranging from under $10/kW-year for voltage support to roughly $100/kW-year for capacity and frequency regulation services. While the value of lost load is used widely to estimate the benefits of mitigating short-duration outages, reaching as high as $719/kilowatt-year, there is no consensus when it comes to monetizing the value of improving grid resilience. Summary This paper presents a use case taxonomy for energy storage and uses the taxonomy to conduct a meta-analysis of an extensive set of energy storage valuation studies. It reviews several approaches for monetizing reliability and resiliency services and presents a proposed approach for valuing resiliency for energy storage investments.

25 ENERGY STORAGE↗

DOE OSTI2024

The resilience value of residential solar + storage systems in the continental U.S.

Abstract Behind the meter rooftop solar plus storage (PVESS) has the potential to benefit the hosting customers by providing affordability, environmental, and reliability and resilience value. Whereas the bill reduction and environmental benefits of PVESS are well studied, its monetary resilience benefits are less understood. The increasing trend of power interruptions driven by extreme weather events heightens the need to understand these benefits. This study leverages various publicly available datasets to perform a cost benefit analysis of adding to determine the resilience value of PVESS for a typical single family home in each county in the continental U.S. We find that PVESS is very effective to technically mitigate interruptions across the country. However, the monetary benefits in the base case only cover about 14% of battery costs, with no county exceeding 60%. This is somewhat expected, given that PVESS provide other monetary benefits that are not part of this analysis. Through sensitivities, we find that higher frequency of extreme weather events roughly triples the resilience value of PVESS and that higher values of lost load double the same metric. Our sensitivity analysis shows that the benefit cost ratio of PVESS for customers living in areas with higher-than-average frequency of long duration interruptions and value of lost load is already above one even without considering other value streams. We conclude with recommendations that regulators and utilities could implement to enable customers to calculate and capture the resilience value of PVESS more efficiently.

Baik, Sunhee↗

DOE OSTI2020

The Potential to Improve the Value of U.S. Geothermal Electricity Generation Through Flexible Operations

Geothermal power plants have typically been operated as baseload plants. The recent expansion of wind and solar power generation creates a potential opportunity to increase the value of geothermal generation through flexible operations. In recent years, California’s wholesale electricity markets have exhibited frequent, short-term periods of negative pricing, indicating that additional flexibility would be valued in the market. Here, we examine local nodal hourly price records at all geothermal plants located in the western United States. We describe how the frequency and temporal characteristics of negative pricing episodes have changed over recent years. Based on these price series, we calculate the value of multiple strategies of flexible operations. Additionally, we use the estimates of future prices, developed through a capacity-expansion model and a dispatch model, to explore how the value of such flexible operations might change along with further penetration of variable renewable power sources. Based on the historical pricing records, we find that simple curtailment of operations during negative pricing episodes could increase the average energy value by 1–2 dollars per MWh and that allowing for increased production during limited high-priced hours, in addition to curtailment during negative priced hours, could potentially double the increase in value (up to 4 dollars per MWh). The forward-looking simulations indicate reduced values of flexibility from geothermal power despite higher penetrations of variable renewable energy. This result highlights the possibility that increasing flexibility options throughout the system may counteract the influence of increased variable renewable energy deployment.

15 GEOTHERMAL ENERGY↗

DOE OSTI2024

Marine Algae Industrialization Consortium (MAGIC): Combining biofuel and high-value bioproducts to meet the RFS

The Marine Algae Industrialization Consortium (MAGIC) was formed to address pressing challenges in the commercialization of microalgae as a source of biofuel. The “Marine Algae Industrialization Consortium (MAGIC): Combining biofuel and high-value bioproducts to meet the RFS” project formally addressed two US Department of Energy Bioenergy Technologies Office (BETO) goals: (1) Model the sustainable supply of 1 million metric tonnes ash free dry weight (AFDW) cultivated algal biomass and (2) Demonstrate valuable co-products produced along with biofuel intermediates to increase value of algal biomass by 30%. To achieve these goals, the project demonstrated and validated high-value co-products to drive down the cost of biofuel by increasing the value of algae “co-products” towards increasing the selling price of total algae biomass as one of the key drivers of economics and adoption. This was accomplished through five core, interdependent tasks including: (1) strain selection to identify and deliver strains for mass culture, (2) mass culture using a hybrid cultivation system and following key operating parameters for downstream applications to provide algae feedstock, (3) recovery and conversion to evaluate two alternative methods to separate dry algae biomass into oil and residuals for downstream testing, (4) product assessment to determine biofuel, aquafeed or poultry feed product efficacy using algae biomass fractions as well as to provide critical performance data for valuation and (5) commercialization to use technoeconomic and life cycle assessments (TEA/LCA) as iterative design and assessment tools including consideration of target markets, competitors, and distribution channels to guide product assessment, development and valuation. A total of 46 peer-review publications, many open-access, provide detail of much of the work carried out and the results of the tasks. Additional reports and presentations provide other technical and public engagement material. At a high level, using a variety of approaches, more than 1000 marine microalgae strains were evaluated to ultimately identify the seven winners that were down-selected to be grown in mass culture. Strain selection demonstrated that there were no ‘super strains’ and that each candidate had strengths and limitations for specific products, growth conditions or operational considerations. Mass culture growth of these seven strains at >5000 L / 29 m 2 scale found that four them were suitable for product assessment. More than 250 kg of biomass was produced across hundreds of pond runs along with thousands of cultivation entries on the growth and biomass characteristics as well as environmental parameters. In the process, dozens of standard operating procedures were generated as was custom software to process and analyze cultivation data. Recovery and conversion of algae biomass demonstrated that a hexane solvent based extraction protocol was most effective at recovering oil (biocrude) from algae and four strains were processed to produce oil and lipid extracted algae (residuals) for downstream testing. Membrane-based oil separation was less successful, but may still be applicable to other commercial applications in the future. Product testing demonstrated that algae biocrude is of high quality and hydrotreating generated numerous fractions of high quality composition for fuel and lubricate based applications. Aquafeed studies performed at a variety of scales showed that both whole and defatted (lipid extracted algae) microalgae were suitable as a feed ingredient, but that the specifics of the fed animal and biochemical composition of the algae are critical factors when determining formulation. Similarly, poultry studies on whole and defatted microalgae generally showed positive outcomes on animal growth and health, with some microalgae providing enhanced nutritional composition of the animal product. Economic and life cycle assessments covered a wide range of possible commercialization and sustainability scenarios. Replacement value, improved product value added, consumer values marketing added valuation and improved animal health were considered as alternatives for microalgae valuation. Using the open pond system, algae productivity was identified as the key driver of commercialization economics, but combination of co-products (e.g. animal feed) with biofuel production substantially increased the total selling price of algae. Modeled microalgae selling price exceeded $\$$1500/tonne and could generate competitive biofuel selling prices below $\$$5 gallon gas equivalents using realistic algal productivities. Short (process scale) and longer (decadal trends) sustainability assessments show that marine microalgae can enhance the sustainability of energy production and lead to other realized benefits in water, fertilizer and land use for other sectors (e.g. agriculture). This project successfully demonstrated all of the components of an end-to-end process from mass microalgae cultivation and dewatering, to recovery and conversion of algae biomass components, to final product demonstration and process valuation; the combined results provide a framework for future commercialization of algae based biofuels.

09 BIOMASS FUELS↗

DOE OSTI2025

Supporting Special Values in ZFP

This white paper outlines potential approaches to supporting special values in the ZFP numerical compressor without breaking backwards compatibility. Other than infinities and NaNs, special values are often used to indicate the absence of data, where no value is defined, for example by designating finite but extreme “fill values” as special. Such fill values are commonly used in earth system science, among other applications, but if left as is during compression lead to artifacts and loss of precision in nearby true values. Multiple candidate solutions that would allow ZFP to recognize special values are here proposed. Until such support is available, we also sketch available workarounds.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Exploring the Future Energy Value of Long-Duration Energy Storage

Long-duration energy storage is commonly viewed as a key technology for providing flexibility to the grid and broader energy systems over a multidecadal time frame. However, prior work has typically used present-day grid infrastructures to characterize the relationship between the duration and arbitrage value of storage in electricity markets. This study leverages established National Renewable Energy Laboratory grid planning and operations tools, analysis, and data to execute a price-taker model of an energy storage system for several 8760 h price series representative of current and future contiguous United States grid infrastructures with varying shares of variable renewable energy (VRE). We find that the total value of energy storage typically increases with VRE shares, but any increase in the relative value of longer storage durations over time depends on the region and grid mix. Some regions see incremental value increasing notably, up to 20–40 h in 2050, while others do not. The negative effect of lower roundtrip efficiency on value is also found to be scenario-dependent, with the energy value in higher VRE scenarios being less sensitive to roundtrip efficiency and more supportive of longer storage durations. Long-duration storage value and deployment potential are a function of evolving electricity sector infrastructure, markets, and policy, making it critical to consistently revisit potential long-duration storage contributions to the grid.

14 SOLAR ENERGY↗

DOE OSTI2022

Medium- and heavy-duty value of technology improvement

Improvements in vehicle technology impact the purchase price of a vehicle and its operating cost. In this study, the monetary benefit of a technology improvement includes the potential reduction in vehicle price from using cheaper or smaller components, as well as the discounted value of the fuel cost savings. As technology progresses over time, the value and benefit of improving technology varies as well. In this study, the value of improving a few selected technologies (battery energy density, electric drive efficiency, tire rolling resistance, aerodynamics, light weighting) is studied and the value of the associated cost saving is quantified. The change in saving as a function of time, powertrain selection and vehicle type is also quantified. For example, a 10% reduction in aerodynamic losses is worth $24,222 today but only $8,810 in 2030 in an electric long haul truck. The decrease in value is primarily due to expected battery cost reduction over time. The same loss reduction in a 2030 conventional long haul truck is worth $5,117 and is primarily driven by a reduction in diesel expenditure. For conventional vehicles, the value of technology improvement is likely to increase over time as diesel price is expected to increase over the next decades while for electric vehicles, the value of technology improvement is likely to decrease as battery energy density increases and cost decreases. The study focuses on medium- and heavy-duty applications where cost of driving is of paramount importance. The savings realized from each technology improvement serve as an upper limit for how much can be spent to acquire that improvement in technology.

Freyermuth, Vincent↗

NASA NTRS1994

Depletions in winter total ozone values over southern England

A study has been made of the recently re-evaluated time series of daily total ozone values for the period 1979 to 1992 for southern England. The series consists of measurements made at two stations, Bracknell and Camborne. The series shows a steady decline in ozone values in the spring months over the period, and this is consistent with data from an earlier decade that has been published but not re-evaluated. Of exceptional note is the monthly mean for January 1992 which was very significantly reduced from the normal value, and was the lowest so far measured for this month. This winter was also noteworthy for a prolonged period during which a blocking anticyclone dominated the region, and the possibility existed that this was related to the ozone anomaly. It was possible to determine whether the origin of the low ozone value lay in ascending stratospheric motions. A linear regression analysis of ozone value deviation against 100hPa temperature deviations was used to reduce ozone values to those expected in the absence of high pressure. The assumption was made that the normal regression relation was not affected by atmospheric anomalies during the winter. This showed that vertical motions in the stratosphere only accounted for part of the ozone anomaly and that the main cause of the ozone deficit lay either in a reduced stratospheric circulation to which the anticyclone may be related or in chemical effects in the reduced stratospheric temperatures above the high pressure area. A study of the ozone time series adjusted to remove variations correlated with meteorological quantities, showed that during the period since 1979, one other winter, that of 1982/3, showed a similar although less well defined deficit in total ozone values.

Lapworth, A.↗

DOE OSTI2024

Extreme Risk Mitigation in Reinforcement Learning using Extreme Value Theory

Risk-sensitive reinforcement learning (RL) has garnered significant attention in recent years due to the growing interest in deploying RL agents in real-world scenarios. A critical aspect of risk awareness involves modelling highly rare risk events (rewards) that could potentially lead to catastrophic outcomes. These infrequent occurrences present a formidable challenge for data-driven methods aiming to capture such risky events accurately. While risk-aware RL techniques do exist, they suffer from high variance estimation due to the inherent data scarcity. Our work proposes to enhance the resilience of RL agents when faced with very rare and risky events by focusing on refining the predictions of the extreme values predicted by the state-action value distribution. To achieve this, we formulate the extreme values of the state-action value function distribution as parameterized distributions, drawing inspiration from the principles of extreme value theory (EVT). We propose an extreme value theory based actor-critic approach, namely, Extreme Valued Actor-Critic (EVAC) which effectively addresses the issue of infrequent occurrence by leveraging EVT-based parameterization. Importantly, we theoretically demonstrate the advantages of employing these parameterized distributions in contrast to other risk-averse algorithms. Our evaluations show that the proposed method outperforms other risk averse RL algorithms on a diverse range of benchmark tasks, each encompassing distinct risk scenarios.

Wang, Yu↗

DOE OSTI2023

Tumor‐pH‐value responsive non‐peripheral substituted phthalocyanines: Synthesis, investigation of photophysical and photochemical properties

Cancer is one of the diseases with the highest mortality rate worldwide. Although PDT has recently produced encouraging outcomes, there are still many areas that need to be improved. The first of these is the negative consequences faced by patients treated with the PDT method when exposed to sunlight. For this reason, a new PDT method has been developed in recent years, and it is aimed at using photosensitizer molecules that can be active in acidic conditions. Since the pH values of tumor tissues are more acidic than normal tissues, preparing molecules that act effectively in acidic conditions will allow for more effective results in treating cancer with PDT. In this context, within the scope of this study, 3‐(4‐propionylphenoxy)phthalonitrile ( 1 ) and its non‐peripheral tetra‐substituted phthalocyanine derivatives [( 2 ), ( 3 ), and ( 4 )] were prepared. With these phthalocyanine derivatives, the novel compounds ( 5 ), ( 6 ), and ( 7 ) were synthesized for the first time. The aggregation tendencies of newly synthesized phthalocyanines ( 5–7 ) were investigated in solvent media. The effects of pH changes upon UV–Vis and fluorescence spectra were performed. The electronic and emission spectra of synthesized phthalocyanine derivatives are highly sensitive to pH changes. Formation constant (Log K) values of mono‐ and di‐protonated phthalocyanine forms were calculated by the Henderson–Hasselback equation. The mono‐ and di‐protonated species' equilibrium constants (logK 1 and logK 2 ) were calculated as ~5.0. This value may be promising for pH‐sensitizing photosensitizers. Also, the photophysical and photochemical properties of synthesized metallophthalocyanine derivatives ( 2 ) and ( 5 ) were studied at different pH values. The singlet oxygen quantum yield of ( 2 ) and ( 5 ) was calculated to be 0.78 and 0.81 in DMSO, respectively. When pH = 6.4, that is, tumor‐pH‐values, this value for ( 5 ) has increased to 0.92. The newly synthesized phthalocyanines are suitable photosensitizers for PDT applications, especially with high singlet oxygen quantum yield at pH 6.4.

Genc Bilgicli, Hayriye↗