Tabel 1: Target molecules selected as case study.


ID Name, Structure CAS N , SMILES ID Name, Structure CAS N , SMILES ID Name, Structure CAS N , SMILES

F1_S Di-2-ethylexyl phthalate (DEHP) 117-81-7 O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC) B1_S Bisphenol A (BPA) 80-05-7 Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C P1_S Methyl paraben (MP) 99-76-3 O=C(OC)c1ccc(O)cc1
F2_S Dibutyl phthalate (DBP) 84-74-2 O=C(OCCCC)c1ccccc1(C(=O)OCCCC) P2_S Ethyl paraben (EP) 120-47-8 O=C(OCC)c1ccc(O)cc1