Property Estimation Of Typic Typical Environmental Contaminants

In this work, a new quantitative structure-activity/pharmacokinetics relationship method—New Molercular Connectivity Index method(NMCI) was proposed, which was developed by combing the molercular connectivity index method and geometrical mean connectivity index method. A concept of cis-trans gene was also proposed. This method is very effective to estimate physical properties, only needing the structure of organic pollutants, which can be obtained easily.The cis-trans gene indicates configuration isomers playing an effective role. The van der Waals force between atoms in the different configuration of the molecular structure will change, leading molecular’s attraction changes in the internal. The parameters have clear physical meaning, and has never appeared in any literature. The introduction of the cis-trans gene extends the scope of the molecular connectivity index estimated. The new equation had not only the simple form, but also the widely forecast capacity and fine precision without other parameter. Based on NMCIequation, a physical property estimation software was developed which can estimate organic contaminant’s enthalpy of vaporization at298.15K and aqueous solubility. This software was edited with SPSS, which has simple form than MATLAB.About513calculated mχ values were obtained by correlating5types171organic contaminants. With the estimation, a multiple stepwise regression analysis was employed in the calculating enthalpy of vaporization at298.15K modeling of alkanes, alkenes, chloro and bromoalkanes, cycloalkanes and aromatic hydrocarbons. The result showed five closed correlations of their vaporization enthalpy value with their mχ values, the correlation coefficients are0.992,0.994,0.893,0.996and0.981, the average relative error was2.7%.And as to aqueous solubility of organic contaminants,370calculated mχ values were obtained by correlating5types171organic contaminants. The multiple stepwise regression analysis result showed five closed correlations of their aqueous solubility value with their mχ values, all of the correlation coefficients were greater than0.950, the average residual error was0.1791.In order to confirm the accuracy and robustness of NMCI method,5organic contaminants enthalpy of vaporization data points not used in regression were predicted,10aqueous solubility models were repeated to regression by leave one out method. The result showed that NMCI method has the characteristics of small error and widespread applicability.