Qspr Modeling the Aqueous Solubility of Polychlorinated Biphenyls by Optimization of Correlation Weights of Local and Global Graph Invariants
نویسندگان
چکیده
Aqueous solubilities of polychlorinated biphenyls have been correlated with topologicalmolecular descriptors which are functions of local and global invariants of labeled hydrogenfilled graphs. Morgan extended connectivity and nearest neighboring codes have been usedas local graph invariants. The number of chlorine atoms in biphenyls has been employedas a global graph invariant. Present results show that taking into account correlation weightsof global invariants gives quite reasonable improvement of statistical characteristics for theprediction of aqueuos solubilities of polychlorinated biphenyls. * Corresponding author ([email protected] / [email protected])
منابع مشابه
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities
Comparative Molecular Field Analysis (CoMFA) has been used to develop three-dimensional quantitative structure-property relationship (3D-QSPR) models for the fusion enthalpy at the melting point (Delta(fus)H(m)(T(fus))) of a representative set of polychlorinated biphenyls (PCBs). Various alignment schemes, such as inertial, as is, atom fit, and field fit, were used in this study to evaluate the...
متن کاملA study of genetic algorithm evolution on the lipophilicity of polychlorinated biphenyls.
The search for multivariate linear regression (MLR) in quantitative structure-property relationships (QSPR) is a hard problem, due to the dimension of the entire search space. A genetic algorithm (GA) was developed and assessed, to select proper descriptors for predicting the octan-1-ol/H2O partition coefficient of polychlorinated biphenyls. The GA was implemented as a Windows based FreePascal ...
متن کاملQSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls.
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...
متن کاملThermodynamics Study of Polychlorinated Biphenyls (PCBs) Passing through SWNT and Their Removal from Environment
Polychlorinated Biphenyls (PCBs) have been widely used to flame-retard products common in homes and theworkplace, and subsequently. Polychlorinated biphenyls (PCBs) typify a class of highly toxic, stable aromaticpollutants. PCBs are recently being scrutinized for potential environment damage in groundwater and in theatmosphere. The elimination of chemical pollutants from a contaminated environm...
متن کاملBiodegradation of Polychlorinated Biphenyls by and Isolated from Contaminated Soil
Polychlorinated biphenyls (PCBs) cause many significant ecological problems because of their low degradability, high harmfulness, and solid bioaccumulation.Two bacterial strains were isolated from soil that had been polluted with electrical transformer liquid for more than 40 years. The isolates were distinguished as Lysinibacillus macrolides DSM54Tand Bacillus firmus NBRC1530...
متن کامل