NONCONGENERIC STRUCTURE PHARMACOKINETIC PROPERTY CORRELATION STUDIES USING FUZZY ADAPTIVE LEAST-SQUARES - VOLUME OF DISTRIBUTION

The correlation of chemical structures with the volume of distribution of 373 miscellaneous medicinals was studied to construct an expert sy stem for predicting the pharmacokinetic properties of organic chemical s. The compounds studied were classified into three groups; non-aromat ics, aromatics, and heteroaromatics. Their total body volumes of distr ibution observed in human adults were allotted into three ratings, and the relationships with chemical structure were analyzed using the fuz zy adaptive least-squares method recently developed in our laboratory. Quantitative relationship models formulated for the three structure g roups gave significant information about factors influencing the volum e of distribution, and were statistically reliable both in recognition and leave-one-out prediction despite the diversity and complexity of the structures of the compounds investigated.