Molecular electronegativity interaction vector and its application in quantitative structure-biodegredability relationship for aromatic compounds

Study on quantitative structure-biodegradability relationship (QSBR) of nitro aromatic compounds would be helpful in researching on the biodegradability of aromatic compounds.The molecular electronegativity-interaction vector (MEIV) was used to describe the chemical structures of 60 aromatic compounds and study the molecular structure in forecasting the maximum specific removal rates (QTOD) of aromatic compounds.Various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics.The models were examined by both internal and external validation on their stability.The correlation coefficients (Rcum) of the built models,leave-one-out (LOO) cross-validation (Qcum) and predicted values versus experimental ones of external samples (Qext) are 0.891,0.809 and 0.877 respectively.Satisfactory results showed that the information related to the activity of aromatic compounds could preferably be expressed by MEIV.