o:28960 Predicting corrosion inhibition effectiveness by molecular descriptors of weighted chemical graphs en Abstract: Corrosion inhibitors are chemical substances used to alleviate the process of corrosion. The efficiency of a corrosion inhibitor is determined by a corrosion inhibition effectiveness (IE). It can be calculated based on the experimentally obtained measures. The aim of this paper is to predict corrosion inhibition effectiveness from the molecular descriptors (topological indices). Since corrosion inhibitors are heteroatomic molecules, we use weighted molecular graphs to model them. Various distance-, degree-, and eigenvalue-based topological indices of weighted molecular graphs are calculated. Moreover, correlations between these topological indices and corrosion inhibition effectiveness are examined. Finally, the topological indices that are the best predictors of corrosion inhibition effectiveness are applied to obtain linear regression models. Keywords: corrosion inhibitors, corrosion inhibition effectiveness, molecular descriptors, weighted molecular graphs, correlation 1552099 10.5562/cca3873 1552101 0011-1643 2023-04-29T07:10:11.481Z 44 no 46 Niko Tratnik 0000-0002-5564-049X Slavko Radenković person 0000-0002-1928-5494 Izudin Redžepović Državni univerziet u Novom Pazaru person 0000-0003-4956-0407 Matjaž Finšgar person 0000-0002-8302-9284 Petra Žigert Pleteršek person 0000-0001-6653-9840 application/pdf 1343947 https://phaidrabg.bg.ac.rs/o:28960 no yes 16 70 92000001 20A01 Croatica Chemica Acta 94 3 177 184 2021