Quantitative structure-activity relationship model to predict the stability constant of uranium coordination
Hyun Kil Shin1,2, Youngho Sihn3
1Prediction Model Research Center, Korea Institute of Toxicology Daejeon 34114 Republic of Korea hyunkil.shin@kitox.re.kr.
RSC Advances
|May 20, 2025
Summary
A new quantitative structure-activity relationship (QSAR) model predicts uranium complex stability, aiding the development of efficient uranium adsorbents for environmental safety and resource recovery.
Area of Science:
- Computational Chemistry
- Materials Science
- Environmental Science
Background:
- Uranium wastewater poses environmental and health risks, necessitating effective adsorbents for mitigation.
- Uranium sequestration from seawater is crucial for resource management.
- Current computational methods for adsorbent discovery are often time-consuming and costly.
Purpose of the Study:
- To develop and evaluate a quantitative structure-activity relationship (QSAR) model for predicting uranium coordination complex stability constants.
- To accelerate the discovery of novel and efficient uranium adsorbents.
- To provide a cost-efficient computational tool for exploring chemical spaces relevant to uranium adsorption.
Main Methods:
- Developed a QSAR model using a dataset of 108 uranium complexes.
- Incorporated features such as physicochemical properties, ligand coordination numbers, molecular charge, and water molecule count.
- Utilized Catboost regressor with hyperparameter optimization and conducted applicability domain analysis.
Main Results:
- Achieved an R-squared (R²) of 0.75 on the external test set.
- The model accurately predicts stability constants based solely on molecular composition.
- Demonstrated the model's predictive performance through applicability domain analysis.
Conclusions:
- The developed QSAR model is a valuable tool for the efficient design of uranium adsorption materials.
- This approach can lead to safer and more sustainable uranium collection processes.
- Facilitates accelerated discovery of novel uranium adsorbents for environmental remediation and resource recovery.
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