The isotopic patterns used for setting up the probabilistic isotopologue classification model were calculated for 737 594 chemicals from the DDS-TOX database. These chemicals consist of a curated list of compounds relevant to environmental and human health. The isotopic patterns were obtained using pyOpenMS 9 (v2.6.0), combining both the isotopic masses from the fine and coarse 9 isotope pattern generator. The fine isotope pattern generator calculates the hyperfine isotopic pattern that is obtained when the mass defect of isotopes in taken into account. This mass defect equals the difference between the actual mass of an atom and the sum of the building blocks (e.g., neutrons) the atom is comprised of. From this method, isotopologues with a maximum unexplained probability of 0.01% was used.