Predicting the potential toxicity of the metal oxide nanoparticles using machine learning algorithms

Abstract

Abstract Over the years, machine learning (ML) algorithms have proven their ability to make reliable predictions of the toxicity of metal oxide nanoparticles. This paper proposed a predictive ML model of the potential toxicity of metal oxide nanoparticles. A dataset consisting of 79 descriptors including 24 metal oxide nanoparticles (MexOy NPs) and their physicochemical and structural characteristics is adopted. The proposed model comprises of three main phases. The first phase is used to analyze the characteristics of nanoparticles along with their toxicity behavior. In the second phase, the problems associated with the metal oxide nanoparticles dataset are tackled. The first problem namely the class imbalance problem is handled through utilizing synthetic minority over-sampling technique (SMOTE). The second problem namely the outliers is handled through applying a novel feature selection algorithm based on the enhanced binary version of the sine tree-seed algorithm (EBSTSA). The proposed EBSTSA is used to find the relevant features affecting toxicity. The density-based spatial clustering of applications with noise (DBSCAN) is utilized as a tool for identifying outliers in the dataset and for visualizing the impact of the feature selection on the performance of the subsequent classification. Finally, in the third phase, the support vector machine (SVM) supervised machine learning algorithm and k-fold cross-validation method are applied to classify the mode of action of each instance of nanoparticle as toxic or nontoxic. The simulation results showed that the EBSTSA-based feature selection algorithm is reliable and robust across 23 benchmark datasets from the UCI machine learning repository. The results also showed that proposed EBSTSA can effectively find the relevant descriptors for nano-particles. Furthermore, the results demonstrated the efficacy of the proposed ML toxicity prediction model. It is obtained on average 1.02% of error rate, 100% of specificity, 98.87% of sensitivity, and 99.47% of f1-score.