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(T/EH125) Use of an Expert System to Predict the Biodegradability of Pharmaceuticals. Webb, Simon1, Jaworska, Joanna1, Dimitrov, Sabtcho2, Nikolova, Nina3, Mekenyan, Ovanes3, 1 2 3 ABSTRACT- Catabol is a probabilistic expert system calculating CO2 production during "ready" biodegradation of chemicals directly from molecular structure. It predicts the most plausible biotransformation pathway according to a hierarchy of potential transformations and calculates the amount of CO2 produced at each transformation step. The model has been trained with the MITI biodegradation database and tested using the Procter & Gamble "ready" biodegradation database. In order to further test the robustness of the model, Catabol was tested against reported biodegradation data for selected pharmaceuticals (or their metabolites) from a wide range of therapeutic classes (including antineoplastics, antibiotics, x-ray contrast agents, analgesics, anti-depressants, lipid regulators, steroids etc). In its present form the model is able to differentiate between relcalcitrant moieties and those capable of some degree of biodegradation. In some cases, it is also able to predict the potential formation of stable metabolites that are resistant to further biodegradation. Given the increasing interest in the fate of pharmaceuticals in the environment, the ability to accurately predict biodegradation profiles via such a model would be a useful adjunct to the tools available when considering their environmental safety. Such an exercise will also potentially extend the structural diversity of the types of chemical compounds which may be addressed by Catabol. Key words: biodegradability, expert-system, pharmaceuticals, catabol |
