Quantum properties of molecular fragments allowed classification of bio-accumulative compounds with better accuracy than the baseline. However, molecular descriptors The biggest disadvantage of FQDs is that the database in which molecular fragments are searched for contains only fragments composed of a limited set of chemical elements. For this reason if generated from molecules built of other elements, FQDs could provide less information and fail to form a strong relationship with chemical properties. In the research, quantum-chemical calculations provided a further extension of QM9-extended database, thus enriching the set of possible substructures that could be detected. It is also a contribution to the publicly available quantum calculations databases.