Structure-Activity Relationships and Estimation Techniques for Biodegradation of Xenobiotics

摘要

The current status of structure-activity relationships for the biodegradation of xenobiotics is reviewed. Results are presented of a pilot study on biodegradation constants obtained from computer databases. New analyses for a relatively large number of anilines and phenols are presented in which the kinetic constants for biodegradation successfully correlate with the pKa's of the ionizing groups. The use of molecular connectivity indices is reviewed. These indices have broad application over a wide array of chemical classes in structure-biodegradability relationships, and they have the benefit of being purely calculated parameters. It is proposed that the biodegradability of complex molecules and polymers containing labile R-X-R' linkages may be accurately estimated based on the biodegradability of their component parts, where X is one or more heteroatom. Estimation techniques are reviewed with respect to the kinetic processes that are associated with biodegredation.