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QSPR research on soot/water partition coefficients forsome organic pollutants(PDF)


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QSPR research on soot/water partition coefficients forsome organic pollutants
Liao LiminHuang XiLei Guangdong
College of Chemistry and Chemical Engineering,Neijiang Normal University,Neijiang 641100,China
soot/water partition coefficients structure descriptor persistent organic pollutants structure and properties quantitative structure-property relationship quantitative structure-activity relationship
To explore the relationship between the structure of organic pollutants and soot/water partition coefficient,some organic pollutants are selected as the study samples,and the molecular vertex relationship index is used as a structural descriptor to characterize their molecular structures.Two quantitative structure-soot/water partition coefficient relationship models are built by multiple linear regressions(MLR)and partial least squares regression(PLSR).The correlation coefficients of the models are 0.946 and 0.945.The models are evaluated by performing the cross-validation with the leave-one-out(LOO)procedure and the correlation coefficients are 0.926 and 0.908,respectively.The results show that the descriptor can successfully describe structures of organic compounds and the models show good stability and prediction ability.This study has a certain reference value for the quantitative structure-property relationship(QSPR)of organic pollutants.


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Last Update: 2017-02-28