Prediction of Physico-Chemical Properties for REACH Based on QSPR Models Guillaume Fayet, Patricia Rotureau, Vinca Prana, Carlo Adamo INERIS, Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte, France Laboratoire d’Electrochimie, Chimie des Interfaces et Modélisation pour l’Energie, CNRS UMR-7575, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris, France Institut Universitaire de Franc...

the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

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 ...

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. one of the us...

Self-reactive substances are unstable chemical which can easily decompose and may lead to explosion in transport, storage, or process situations. For this reason, their thermal stability properties required assess possible safety issues for classification purpose. In study, the first quantitative structure–property relationships (QSPR) dedicated class of compounds were developed predict heat de...