History and successes of QSAR in environmental applications
- Environmental Research Lab., Duluth, MN (United States)
The history of the development of relationships between chemical structure and chemical behavior for assessing the safety of chemicals is marked by the struggle with timidity that so many areas of science face. Despite a continuous stream of successes for estimating properties and biological activity of chemicals from their structure, the field of QSAR has been met forcibly by the skeptics. In failing to articulate the potential savings in term of costs land test animals, QSAR researchers have enabled the skeptics to prevent a strategic QSAR program from being formed in either the private or the public sectors. QSAR must generate systematic, reference databases for the intrinsic properties of chemicals. Partitioning is such an intrinsic property. QSAR has succeeded not only in calculating hydrophobicity descriptors that control partitioning, but also in using these descriptors in counties relationships for specific endpoints. QSAR has also developed databases for potency. So many structure-toxicity relationships have been published that the potency of over 75 percent of all chemicals produced worldwide can be estimated without further animal testing. Biochemical persistence, as evidenced in biodegradability and/or tissue metabolism, lags behind due, in part, to a shortage of systematic databases. Several interesting approaches will be discussed. Finally, intrinsic reactivity and the selectivity of chemicals among competing interactions must be modeled. Since chemical reactivity holds the key to identifying genotoxic chemicals and other highly toxic chemicals, reactivity models are urgently needed. Recent QSAR advances for some forms of reactivity will be discussed.
- OSTI ID:
- 49561
- Report Number(s):
- CONF-9410273-; TRN: IM9523%%384
- 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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