The developed models are interpretable at both global and local levels. At a global level, the judicious selection of ML models facilitated the extraction of chemical features exhibiting robust correlations with toxicity, thereby facilitating the formulation of a general framework to guide the design of MOFs with the heightened prospects of biocompatibility. At a local level, Shapley additive explanations (SHAP) revealed features that had high positive and negative contributions towards the classification of specific molecules.