ArticleRSC advances2025
Quantitative structure-activity relationship model to predict the stability constant of uranium coordination complexes for novel uranium adsorbent design.
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A quantitative structure-activity relationship (QSAR) model for predicting the stability constant of uranium coordination complexes to accelerate the discovery of novel uranium adsorbents was developed and evaluated. Effective uranium adsorbents are crucial for mitigating environmental and health risks associated with uranium wastewater, an unavoidable byproduct of nuclear fuel production and power generation, as well as for sequestering uranium from seawater. QSAR modeling addresses the limitations of quantum mechanics calculations and offers a time- and cost-efficient computational approach for exploring vast chemical spaces. The QSAR model was built using a dataset of 108 uranium complexes, incorporating features such as physicochemical properties, coordination numbers of ligands, molecular charge, and the number of water molecules. Catboost regressor achieved an
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