Environmental Health Perspectives Volume 105, Number 9, September 1997
Prioritizing Testing of Organic Compounds Detected as Gas Phase Air Pollutants: Structure-Activity Study for Human Contact Allergens
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Robert Johnson,
1
Orest T. Macina,
2
Cynthia Graham,
2
Herbert S. Rosenkranz,
2
Glen R. Cass,
1
and Meryl H. Karol
2
1
Environmental Engineering Science Department, California Institute of Technology, Pasadena, CA 91125 USA
2
University of Pittsburgh, Graduate School of Public Health, Center for Environmental and Occupational Health and Toxicology, Pittsburgh, PA 15238 USA
Abstract
Organic compounds that are used or generated anthropogenically in large quantities in cities can be identified through their presence in the urban atmosphere and in air pollutant source emissions. Compounds identified by this method were screened to evaluate their potential to act as contact allergens. The CASE and MULTICASE computer programs, which are based on the detection of structure-activity relationships (SAR), were used to evaluate this potential. These relationships first are determined by comparing chemical structures to biological activity within a learning set comprised of 458 compounds, each of which had been tested experimentally in human trials for its sensitization potential. Using the information contained in this learning set, CASE and MULTICASE predicted the activity of 238 compounds found in the atmosphere for their ability to act as contact allergens. The analysis finds that 21 of 238 compounds are predicted to be active contact allergens (probability >0.5), with potencies ranging from mild to very strong. The compounds come from chemical classes that include chlorinated aromatics and chlorinated hydrocarbons,
N
-containing compounds, phenols, alkenes, and an
S
-containing compound. Using the measured airborne concentrations or emission rates of these compounds as an indication of the extent of their use, together with their predicted potencies, provides an efficient method to prioritize the experimental assessment of contact sensitization of untested organic compounds that can be detected as air pollutants.
Key words
: atmospheric, emissions, contact allergen, pollutants, sensitization, structure-activity relationship.
Environ Health Perspect
105:986-992 (1997)
Address correspondence to M.H. Karol, University of Pittsburgh, Graduate School of Public Health, Center for Environmental and Occupational Health and Toxicology, 260 Kappa Drive, Pittsburgh, PA 15238 USA.
This study was supported by NIEHS grant ES 05651.
Received 4 April 1997; accepted 22 May 1997.
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Last Update: October 6, 1997
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