# Quantitative structure–activity relationship model to predict the stability constant of uranium coordination complexes for novel uranium adsorbent design

## TL;DR

A QSAR model was developed to predict uranium complex stability, helping design better uranium adsorbents for environmental and industrial applications.

## Contribution

A novel QSAR model for predicting uranium coordination complex stability constants to aid in the design of uranium adsorbents.

## Key findings

- A QSAR model using 108 uranium complexes achieved an R2 of 0.75 with Catboost regressor.
- The model incorporates features like physicochemical properties and coordination numbers for predictions.
- Applicability domain analysis confirmed the model's predictive performance for uranium adsorbent design.

## 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 R2 of 0.75 on the external test set after hyperparameter optimization. Applicability domain analysis was conducted to evaluate model predictive performance. The QSAR model predicts stability constants from the molecular composition alone and is a valuable tool for the efficient design of safer and more sustainable uranium adsorption materials, potentially improving uranium collection processes.

QSAR model was developed for uranium adsorbent design.