This research investigates the use of artificial intelligence and machine learning techniques to predict the toxicity of nanoparticles, a pressing concern due to their pervasive use in various industries and the inherent challenges in assessing their biological interactions. Employing models such as Decision Trees, Random Forests, and XGBoost, the study focuses on analyzing physicochemical properties like size, shape, surface charge, and chemical composition to determine their influence on toxicity. Our findings highlight the significant role of oxygen atoms, particle size, surface area, dosage, and exposure duration in affecting toxicity levels. The use of machine learning allows for a nuanced understanding of the intricate patterns these properties form in biological contexts, surpassing traditional analysis methods in efficiency and predictive power. These advancements aid in developing safer nanomaterials through computational chemistry, reducing reliance on costly and time-consuming experimental methods. This approach not only enhances our understanding of nanoparticle behavior in biological systems but also streamlines the safety assessment process, marking a significant stride towards integrating computational techniques in nanotoxicology.