Non-congeneric 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 system for predicting the pharmacokinetic properties of organic chemicals. The compounds studied were classified into three groups; non-aromatics, aromatics, and heteroaromatics. Their total body volumes of distribution observed in human adults were allotted into three ratings, and the relationships with chemical structure were analyzed using the fuzzy adaptive least-squares method recently developed in our laboratory. Quantitative relationship models formulated for the three structure groups gave significant information about factors influencing the volume 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.