Structure/activity relationships for biodegradability and their role in environmental assessment
- Environmental Protection Agency, Washington, DC (United States). Office of Pollution Prevention and Toxics
Assessment of biodegradability is an important part of the review process for both new and existing chemicals under the Toxic Substances Control Act. It is often necessary to estimate biodegradability because experimental data are unavailable. Structure/biodegradability relationships (SBR) are a means to this end. Quantitative SBR have been developed, but this approach has not been very useful because they apply only to a few narrowly defined classes of chemicals. In response to the need for more widely applicable methods, multivariate analysis has been used to develop biodegradability classification models. For example, recent efforts have produced four new models. Two calculate the probability of rapid biodegradation and can be used for classification; the other two models allow semi-quantitative estimation of primary and ultimate biodegradation rates. All are based on multiple regressions against 36 preselected substructures plus molecular weight. Such efforts have been fairly successful by statistical criteria, but in general are hampered by a lack of large and consistent datasets. Knowledge-based expert systems may represent the next step in the evolution of SBR. In principle such systems need not be as severely limited by imperfect datasets. However, the codification of expert knowledge and reasoning is a critical prerequisite. Results of knowledge acquisition exercises and modeling based on them will also be described.
- OSTI ID:
- 49565
- Report Number(s):
- CONF-9410273-; TRN: IM9523%%388
- Resource Relation:
- Conference: 15. annual meeting of the Society of Environmental Toxicology and Chemistry (SETAC), Denver, CO (United States), 30 Oct - 3 Nov 1994; Other Information: PBD: 1994; Related Information: Is Part Of Society of Environmental Toxicology and Chemistry 15th annual meeting: Abstract book. Ecological risk: Science, policy, law, and perception; PB: 286 p.
- Country of Publication:
- United States
- Language:
- English
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