META V. A model of photodegradation for the prediction of photoproducts of chemicals under natural-like conditions.
Our goal was to create a photodegradation model based on the META expert system [G. Klopman, M. Dimayuga, J. Talafous, J. Chem. Inf. Comput. Sci. 34 (1994a) 1320-1325]. This requires the development of a dictionary of photodegradation pathways. Equipped with such a dictionary, we found that META successfully predicts degradation pathways of organic compounds under UV light. Our model was tested on a wide range of industrial compounds for which literature data exists. The results were excellent as the hit/miss ratio was better than 92%. This work complements our previous elaboration of equivalent mammal metabolism, aerobic and anaerobic biodegradation models.
Sedykh
A
A
Chemistry Department, Case Western Reserve University, Cleveland, OH 44106, USA.
Saiakhov
R
R
Klopman
G
G
D000393:Air Pollutants / Q000032:analysis*; D005544:Forecasting; D007221:Industry; D008962:Models, Theoretical; D009930:Organic Chemicals; D010782:Photolysis; D018570:Risk Assessment
D000393:Air Pollutants; D009930:Organic Chemicals