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Combining Group Contribution Method and Semisupervised Learning to Build Machine Learning Models for Predicting Hydroxyl Radical Rate Constants of Water Contaminants.
Environ Sci Technol
December 2024
Department of Civil and Environmental Engineering, Case Western Reserve University, Cleveland, Ohio 44106, United States.
Machine learning is an effective tool for predicting reaction rate constants for many organic compounds with the hydroxyl radical (HO). Previously reported models have achieved relatively good performance, but due to scarce data (<1400 records), the applicability domain (AD) has been significantly limited. To address this limitation, we curated a much larger experimental data set (Primary data set), which contains 2358 kinetic records.
View Article and Find Full Text PDFCorrelation between photolysis quantum yields and efficiency of hydroxyl radicals generation upon excitation of natural iron(III) carboxylates.
Chemosphere
December 2024
V.V. Voevodsky Institute of Chemical Kinetics and Combustion SB RAS, 3 Institutskaya str., 630090, Novosibirsk, Russian Federation. Electronic address:
Article Synopsis
- Fe(III) complexes with carboxylic acids are crucial for environmental photochemistry and could be effective in advanced oxidation processes (AOPs).
- The study presents two methods to accurately determine quantum yields for photolysis and hydroxyl (OH) radical generation from these complexes when exposed to UV light.
- New findings establish a correlation between the quantum yields of OH generation for various Fe complexes and resolve discrepancies in previous literature, enhancing the understanding of their efficiency in environmental applications.
High-Level Calculation for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical: Mechanism and Kinetics.
J Phys Chem A
December 2024
Institute of Research and Development, Duy Tan University, Da Nang 550000, VietNam.
Article Synopsis
- - This study explores how pentachlorophenol (PCP) reacts with hydroxyl (OH) radicals in the gas phase, using advanced computational methods like DFT and coupled cluster theory to analyze the degradation processes and identify byproducts.
- - The research finds that reactions involving chlorine and OH abstractions are not favorable, while hydrogen abstraction and OH addition are more energetically viable and release energy.
- - Rate constants for these reactions were calculated across a range of temperatures, with an estimated atmospheric lifetime for PCP of 1 to 12-16 years at 298 K, depending on OH concentrations.
Ribozyme-activated mRNA trans-ligation enables large gene delivery to treat muscular dystrophies.
Science
November 2024
Aab Cardiovascular Research Institute, University of Rochester School of Medicine and Dentistry, Rochester, NY 14642, USA.
Ribozymes are small catalytic RNA sequences capable of nucleotide-specific self-cleavage found widespread in nature. Ribozyme cleavage generates distinct 2',3'-phosphate and 5'-hydroxyl termini that resemble substrates for recently characterized RNA repair pathways in cells. We report that ribozyme cleavage of two separate mRNAs activated their scarless trans-ligation and translation into full-length protein in eukaryotic cells, a process that we named StitchR (for Stitch RNA).
View Article and Find Full Text PDF[Iron Metabolism and Iron Therapy in Chronic Renal Failure].
G Ital Nefrol
October 2024
UO Nefrologia Dialisi e Trapianto, ASST Grande ospedale Metropolitano Niguarda.
Iron therapy in nephropathic patients can allow optimizing treatment with EPO identifying the minimum effective dose capable of improving the patient's quality of life. The most recent studies on iron metabolism and on the interference of iron deficiency syndrome on the performance of some organs, in particular the myocardium, suggest the need to intervene very early, especially in patients with cardiomyopathy and systolic deficit. Setting up an iron therapy in nephropathic patients requires a correct diagnosis.
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