APPLICATIONS OF EXPERTS JUDGMENT TO DERIVE STRUCTURE BIODEGRADATION RELATIONSHIPS

The experts' judgement data on microbial degradation were used to deve lop the first general QSAR biodegradability model (Boethling and Sablj ic, 1989) which is composed of a set of structural descriptors and a s et of quantitative rules. Its evaluation and validation with experimen tal biodegradation data clearly show that the developed model gives a realistic and reliable account of structure-biodegradability relations hip for organic chemicals. The same set of experts judgement data was used to develop structure-biodegradation rule by the application of an inductive machine learning method. An improved structure-biodegradati on rule was derived from a larger training see of 160 chemicals, i.e. the combined experts' judgement and evaluated experimental biodegradat ion data. This rule has good predictive ability and discloses logical dependencies between structural features that have a strong influence on biodegradation of organic chemicals. Thus, the understanding of bio degradation processes will benefit from developed rule.