Development of Hydrolysis Reaction Analysis System using Reaction Analysis

Abstract

Hydrolysis reaction is one of the major sources of degradants in the biodegradation test of Chemical Substance Control Law in Japan. We intended to add a new view in the biodegradation prediction using activation energy of hydrolysis reaction derived from the reaction analysis through quantum chemical calculation. In the process of above study, we developed a program, Hydrolysis Reaction Analysis System as an interface enabling easy calculations of activation energy by using MOPAC program. Substitution method was applied as an effective method to construct initial molecular structures for reactants, products and transition states of the ester hydrolysis. The developed system calculated activation energy of the acid hydrolysis reactions of esters with drastic reduction of computation time in comparison with those using other molecular modeling programs. If more precise calculation of the activation energies are required, it could be a solution to utilize the higher level of theory such as Density Functional Theory or ab initio MO calculation.