The structure-toxicity relationship challenge at hazardous waste sites.
It is shown that the use of a combination of two programs, MULTICASE and META can help assess the carcinogenic risk factor posed by the disposal of industrial organic materials in the ecosystem. MULTICASE is a knowledge-based computer system that had been trained to identify molecular substructures believed to be conducive to carcinogenic potential and META is an expert system trained to predict the aerobic biodegradation products of organic molecules. The programs can be used to assess the health hazard of the discarded chemicals by evaluating their chemical structure, their biodegradability and the structures of the predicted biodegradation products. Several examples of the application of the methodology are described in this paper.
Klopman
G
G
Chemistry Department, Case Western Reserve University, Cleveland, OH 44106, USA.
Zhang
Z
Z
Woodgate
S D
SD
Rosenkranz
H S
HS
D000818:Animals; D001673:Biodegradation, Environmental; D002273:Carcinogens; D003198:Computer Simulation; D017753:Ecosystem; D005103:Expert Systems; D006256:Hazardous Waste / Q000009:adverse effects*; D006838:Hydrocarbons / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity*; D008956:Models, Chemical; D012307:Risk Factors; D013329:Structure-Activity Relationship; D018505:Waste Management
D002273:Carcinogens; D006256:Hazardous Waste; D006838:Hydrocarbons