Toxicity prediction of nanoparticles using machine learning approaches

Abstract

Nanoparticle toxicity analysis is critical for evaluating the safety of nanomaterials due to their potential harm to the biological system. However, traditional experimental methods for evaluating nanoparticle toxicity are expensive and time-consuming. As an alternative approach, machine learning offers a solution for predicting cellular responses to nanoparticles. This study focuses on developing ML models for nanoparticle toxicity prediction. The training dataset used for building these models includes the physicochemical properties of nanoparticles, exposure conditions, and cellular responses of different cell lines. The impact of each parameter on cell death was assessed using the Gini index. Five classifiers, namely Decision Tree, Random Forest, Support Vector Machine, Naïve Bayes, and Artificial Neural Network, were employed to predict toxicity. The models' performance was compared based on accuracy, sensitivity, specificity, area under the curve, F measure, K-fold validation, and classification error. The Gini index indicated that cell line, exposure dose, and tissue are the most influential factors in cell death. Among the models tested, Random Forest exhibited the highest performance in the given dataset. Other models demonstrated lower performance compared to Random Forest. Researchers can utilize the Random Forest model to predict nanoparticle toxicity, resulting in cost and time savings for toxicity analysis.

Keywords: Data mining; Machine learning; Nanoparticles; Random Forest; Toxicity.