Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...

Since the discovery of fullerenes (Cn), one of the main classes of carbon compounds, the unusual structures and properties of these molecules and by the many potential applications and physicochemical properties have been discovered and were introduced. Up to now, various empty carbon fullerenes with a different magic number “n,” such as C20, C60, C70, C80, C180, C240 and so on, have been obtai...

Human plasma protein binding (PPB) is an important pharmacokinetic property in drug design. Hologram quantitative structure-activity relationships (HQSAR) were conducted on a series of structurally diverse molecules with known PPB. The best statistical model (q = 0.72, r = 0.91) was used to predict the PPB of 62 test set compounds, and the predicted values were in good agreement with the experi...

Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative St...

We present a novel probabilistic mean quantitative structure–property relationship (M-QSPR) method for the prediction of jet fuel properties considering two-dimensional gas chromatography measurements. Fuels are represented as one pseudo-structure that is inferred by weighted average over structures 1866 molecules could be in individual fuel. The allows training models on both data pure compone...

Recently, we developed quantitative structure-activity relationships (QSARs) for the toxicity to Folsomia candida of eight chlorobenzenes (CB) and four chloroanilines (CA). These QSARs used freely dissolved soil interstitial water concentrations determined by solid-phase microextraction (SPME), and corresponding with the EC10 and EC50 for effects on reproduction. Chemical concentrations however...