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Prioritizing Testing of Organic Compounds Detected as Gas Phase Air Pollutants: Structure-Activity Study for Human Contact Allergens

Johnson, Robert and Macina, Orest T. and Graham, Cynthia and Rosenkranz, Herbert S. and Cass, Glen R. and Karol, Meryl H. (1997) Prioritizing Testing of Organic Compounds Detected as Gas Phase Air Pollutants: Structure-Activity Study for Human Contact Allergens. Environmental Health Perspectives, 105 (9). pp. 986-992. ISSN 0091-6765. PMCID PMC1470347. http://resolver.caltech.edu/CaltechAUTHORS:20160810-091835805

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.2307/3433880DOIArticle
http://www.jstor.org/stable/3433880 JSTORArticle
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1470347/PubMed CentralArticle
Additional Information:© 1997 National Institute of Environmental Health Sciences. Received 4 April 1997; accepted 22 May 1997. This study was supported by NIEHS grant ES 05651.
Group:Environmental Quality Laboratory
Funders:
Funding AgencyGrant Number
National Institute of Environmental Health SciencesES 05651
PubMed Central ID:PMC1470347
Record Number:CaltechAUTHORS:20160810-091835805
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20160810-091835805
Official Citation:Johnson, Robert, Macina Orest T., Graham Cynthia, Rosenkranz Herbert S., Cass Glen R., and Karol Meryl H. "Prioritizing Testing of Organic Compounds Detected as Gas Phase Air Pollutants: Structure-Activity Study for Human Contact Allergens." Environmental Health Perspectives 105.9 (1997): 986-992.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:69534
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:10 Aug 2016 16:45
Last Modified:10 Aug 2016 17:35

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