The prediction system of safety check of chemical substances

Abstract

The prediction system of the biodegradation and bioaccumulation of the existing chemical using the structure activity relationships as a part of the existing chemicals for the check of their safety are developed. The prediction system evaluates substructure information automatically from the structural formula inputted on on-line, is classified into similar structure and outputs the prediction value of qualitative biodegradation and bioaccumulation from the flow of the experimental knowledge, or regression analysis. Furthermore, the structure, examination result of biodegradation and bioaccumulation and the prediction result in this system of the training set (the substances used for development of this prediction system) can be referred to. Acquiring the information on a training set is one effective means to evaluate the reliability of a prediction value.