Comparative Analysis and Predictability of Physicochemical Properties of PCB Congeners Using Symmetric Division Degree Index on Molecular Graphs

Abstract

Vukičević and Gašperov, in 2010, introduced a potentially useful topological index known as the Symmetric division deg (SDD) index. They showed that it best correlates when predicting the total surface area of polychlorobiphenyls (PCB). In agreement with the conclusions of Furtula et al. (Int J Quantum Chem 118(17):e25659, 2018), we have also discovered that the SDD index is potentially applicable due to its supremacy over other VDB molecular indices and high rate of correlation with the physicochemical properties of PCB. In this article, we analyze the relation between the SDD index and other physicochemical properties of PCBs, such as log water solubility, octanol-water partition ratio, with the aid of computers. We also compare it with other well-known vertex degree-based (VDB) indices. In this statistical fitting process, we also obtain the coefficient of determination r2, cross-validated squared correlation coefficient qcv2, the F test value for the standard error SE in the fit, and its corresponding test significance SF. We show that the SDD index has better correlation ability, with r2=0.9307 for log-water solubility and r2=0.8615 for the octanol-water partition coefficient. Similarly, the cross-validated coefficient of determination values are qcv2=0.9285 for log-water solubility and qcv2=0.8584 for the octanol-water partition coefficient. We also predicted the expected values for these two properties of PCBs whose experimental values are unavailable. © The Author(s), under exclusive licence to Springer Nature Singapore Pte Ltd. 2025.