Abstract Chemical graph theory is one of the important fields in mathematical chemistry which provides a useful tool called topological indices transforms chemical structure molecule into numerical value. Topological are used to investigate physicochemical properties, pharmaco‐kinetic biological activity quantitative property relationship (QSPR) and structure–activity relationship. The most lif...

The logarithmic n-octanol/water partition coefficient (logK(ow)) is a very important property which concerns water-solubility, bioconcentration factor, toxicity and soil absorption coefficient of organic compounds. Quantitative structure-property relationship (QSPR) model for logK(ow) of 133 polychlorinated biphenyls (PCBs) is analyzed using heuristic method (HM) implemented in CODESSA. In orde...

The refractive index n is a basic optical property of polymers that is directly related to other optical, electrical, and magnetic properties. The refractive index is also widely used in material science. The specific refractive index increment (dn/dc) is an important parameter in light scattering measurements of dilute polymer solutions, which can be used for the determination of molecular wei...

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review — During one of the existing Enhanced Oil Recovery (EOR) procedures, a mixture of Alkaline/Surfactant/Polymer (ASP) is injected into wells in order to move the trapped oil from the reservoir to the wellbores. The conception and/or the tuning of new ASP combinations, structures of surfactants and/or mixture...

The present work establishes a quantitative structure-property relationship (QSPR) between topochemical features and odor threshold (OT) of aliphatic alcohols. A data set of 53 aliphatic alcohols was chosen for the analysis employing different chemometric techniques, among which, genetic function approximation with spline option (GFA-spline) showed the most acceptable results in terms of intern...

The number of solved X-ray structures of proteins relevant for ADMET processes of drug molecules has increased remarkably over recent years. In principle, this development offers the possibility to complement the quantitative structure-property relationship (QSPR)-dominated repertoire of in silico ADMET methods with protein-structure-based approaches. However, the complex nature and the weak no...

Quantitative structure–property relationships (QSPR) for calculating temperature dependence of surface tension (σ) ionic liquids (ILs) in terms group contributions (GCs) is proposed and broadly presented. A statistical learning method including stepwise multiple linear regression two machine methods feed-forward artificial neural network least-squares support vector was applied to express σ as ...

Quantitative structure-property/activity relationships (QSPRs/QSARs) are a tool to predict various endpoints for various substances. The "classic" QSPR/QSAR analysis is based on the representation of the molecular structure by the molecular graph. However, simplified molecular input-line entry system (SMILES) gradually becomes most popular representation of the molecular structure in the databa...