PREDICTION DEVICE AND PREDICTION METHOD OF BIO-CONCENTRATION FACTOR AND PROGRAM

摘要

PROBLEM TO BE SOLVED: To provide a prediction method and a prediction device of a bio-concentration factor and a program, that enable a bio-concentration factor to be predicted with high precision without depending on LogP.SOLUTION: The prediction device of a bio-concentration factor includes: setting means for setting a discriminant including a bio-concentration factor (BCF) and a plurality of parameters including a molecule size parameter, a composite parameter obtained by combining a molecular surface area with a molecular surface electron density, and an electric charge parameter of a carbonyl group; generating means for generating a training set including a plurality of sets of the BCF value and the plurality of parameter values, on the basis of structural formula information of a plurality of known chemical substances in which the BCF is already known; determining means for determining a correlation equation on the basis of the discriminant by multiple regression analysis using the training set; and calculating means for acquiring a plurality of parameter values on the basis of structural formula information of unknown chemical substances of which the BCF is unknown, and assigning the acquired parameter values to the determined correlation equation to thereby calculate a predicted value of the BCF.