Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

Abstract

Hydrogen-Filled Graphs. The best quantitative relationship obtained from the optimization of correlation weights is that one based on the valence shell of range two. First, second, and third order fitting equations were determined and statistical results are better than other similar data for the same molecular set.

Hydroxyl radical reactions with halogenated ethanols in aqueous solution: Kinetics and thermochemistry

“…In particular, CHCl 2 CH 2 OH may be also generated by the hydrolysis of the pesticide dichlorvos [8]. Generally, chloroethanols are considered to be toxic to marine and terrestrial animals [9,10]. Furthermore, the natural formation of organohalogen compounds has been suggested to contribute to the atmospheric budget [11].…”

Development of novel antipsychotic agents by inhibiting dopamine transporter –in silicoapproach

“…The local graph invariants with the most elementary theoretical graph concepts like paths and walks were used as molecular graph-based descriptors and their detailed mathematical definitions can be found in the literature. 36 In the present study the following local graph invariants were used as optimal topological descriptors: Morgan extended the connectivity indices of increasing orders (EC0), number of carbon atoms neighbors ( Number of Carbon ) and the number of not carbon atom neighbors ( Number of Non Carbon ) path numbers of length 2 and 3 (p2, p3) and valence shells of range 2 and 3 (s2, s3). In comparison to molecular-graph-based descriptors, SMILES notation based molecular descriptors have a mechanistic interpretation, which can be correlated to molecular fragments.…”

“…In eqn (2) apart from the above defined S k , SS k and SSS k symbols, the following symbols are defined: Morgan connectivity index of zero order (in this research a hydrogen-suppressed graph was used), EC0 k ; paths of length 2 and 3, PT2 k and PT3 k ; valence shell 2 and 3, VS2 k and VS3 k ; and Nearest Neighbors, NNC k . 36 All the molecular descriptors defined above were calculated with the application of CORAL software (CORrelation and Logic) (). Each optimal descriptor which is obtained by utilizing the Monte Carlo method is assigned a numerical value, i.e.…”

QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

“…Since the methodological principles and specific formulae have been presented elsewhere [16][17][18][19][20][21][22][23][24], it is not necessary to introduce them again.…”

“…An option is the approach based upon correlation weights of local graph invariants [16][17][18][19], which has proved to be a suitable tool to calculate thermodynamic properties for a wide variety of molecular species [20][21][22][23][24].…”