A predictive approach seems useful to study human and veterinary pharmaceuticals in the environment and provide an idea of overall levels of contamination, so as to restrict monitoring to those molecules which are most likely to represent possible environmental contaminants. Predicted environmental concentrations (PECs) can be calculated by a mass balance approach, while a recent proposal from the European Agency for the Evaluation of Medicinal Products (EMEA) suggests an alternative method for calculating PEC for each pharmaceutical and then focusing further work on molecules with high PEC values. We used the results of monitoring campaigns on the River Po, in Northern Italy, to assess the accuracy of predictive models with measured environmental concentrations (MECs). The comparison indicated that in some cases a refined PEC value can provide a good approximation of the MEC. In other cases PECs substantially differed from the MECs, particularly when there were not enough data to estimate the environmental fate of the molecule. Predictive models might therefore be useful for studying pharmaceuticals in the environment, providing enough experimental data is available on the environmental fate of the molecules.
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http://dx.doi.org/10.1016/j.yrtph.2003.10.002 | DOI Listing |
Environ Sci Technol
January 2025
MOE Key Laboratory of Groundwater Quality and Health, School of Environmental Studies, China University of Geosciences, Wuhan 430078, China.
Groundwater can be contaminated by PFAS emissions, yet research on the presence and associated risks of PFAS in groundwater underlying different land-use areas remains limited. Herein, high-resolution mass spectrometry-based suspect and nontarget analyses were performed to determine PFAS occurrence in groundwater samples obtained from a rural area, a planting region, and the vicinities of a pharmaceutical park, an airport, and an industrial park in Datong City, China. A total of 31 PFAS (16 emerging and 15 legacy PFAS) were identified, and the ΣPFAS concentrations ranged from 0.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.
Despite its importance in understanding biology and computer-aided drug discovery, the accurate prediction of protein ionization states remains a formidable challenge. Physics-based approaches struggle to capture the small, competing contributions in the complex protein environment, while machine learning (ML) is hampered by the scarcity of experimental data. Here, we report the development of p ML (KaML) models based on decision trees and graph attention networks (GAT), exploiting physicochemical understanding and a new experiment p database (PKAD-3) enriched with highly shifted p's.
View Article and Find Full Text PDFFront Toxicol
January 2025
Founding Board Member of Young TPI, The Hague, Netherlands.
Strategies emphasizing animal-free innovation are imperative for the contemporary and future scientific research. They not only address important ethical concerns, but also should directly improve research accuracy and reliability through redirecting scientific inquiry toward more reliable and translatable methodologies. Promotion and encouragement for use of animal-free innovations among the next-generation of scientists, alongside knowledge acquisition and training in the increased capabilities of novel technologies, are fundamental for advancing science and the welfare of animals used for scientific purposes.
View Article and Find Full Text PDFFront Microbiol
January 2025
Department of Microbiology, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
Soil salinization, extreme climate conditions, and phytopathogens are abiotic and biotic stressors that remarkably reduce agricultural productivity. Recently, nanomaterials have gained attention as effective agents for agricultural applications to mitigate such stresses. This review aims to critically appraise the available literature on interactions involving nanomaterials, plants, and microorganisms.
View Article and Find Full Text PDFJ Pharm Policy Pract
January 2025
Department of Community Health and Behavioral Sciences, Makerere University School of Public Health, Kampala, Uganda.
Background: The medicines retail sector (MRS) enables access to life-saving health commodities. Despite efforts to harness this market for public health goals, in low- and middle-income countries it is rarely incorporated into pandemic preparedness. This paper analyses the role of the MRS in the response to COVID-19 in Uganda, the extent to which it was incorporated into national planning and in the continuity of essential services.
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