The toxicity of a substance is related to its chemical structure and determines the type of health effects it induces in the biological systems . The interaction of a chemical with a biological system is determined by the functional groups, stereochemistry and other molecular features The descriptors used for toxicity predictions vary between models, some models consider only 2D descriptors, while others use a mix of 2D and 3D descriptors. In recent years some models have also attempted to predict toxicity through graph neural networks which take the position of the different functional groups into consideration . Toxicity is also related to the absorption, distribution, metabolism and excretion ability of the body, which depends on the chemical structure of the substance. Increased hydrophobicity leads to increased absorption and increased potential toxic effects (due to potential bioaccumulation). A concern with PMT/vPvM substances is chronic exposure via water consumption, which can lead to elevated concentrations in humans and diverse biota .