[Bayesian regularized BP neural network model for quantitative relationship between the electrochemical reduction potential and molecular structures of chlorinated aromatic compounds].

Bayesian regularized BP neural network (BRBPNN) technique was applied in QSPR model in environmental field. The BRBPNN model for quantitative relationship between the electrochemical reduction potential (ERP) and chemical structures of 87 chlorinated aromatic compounds was established. The structure descriptor pool is consisted of Cl number (Cl), molecular weight (MW) and 6 quantum chemistry parameters which are calculated by MOPAC2000 built in …