Prioritizing chemicals for risk assessment using chemoinformatics: Examples from the IARC monographs on pesticides

Neela Guha, Kathryn Z. Guyton, Dana Loomis, Dinesh Kumar Barupal

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

Background: Identifying cancer hazards is the first step towards cancer prevention. The International Agency for Research on Cancer (IARC) Monographs Programme, which has evaluated nearly 1,000 agents for their carcinogenic potential since 1971, typically selects agents for hazard identification on the basis of public nominations, expert advice, published data on carcinogenicity, and public health importance. oBjectives: Here, we present a novel and complementary strategy for identifying agents for hazard evaluation using chemo informatics, database integration, and automated text mining. discussion: To inform selection among a broad range of pesticides nominated for evaluation, we identified and screened nearly 6,000 relevant chemical structures, after which we systematically compiled information on 980 pesticides, creating network maps that allowed cluster visualization by chemical similarity, pesticide class, and publicly available information concerning cancer epide-miology, cancer bioassays, and carcinogenic mechanisms. For the IARC Monograph meetings that took place in March and June 2015, this approach supported high-priority evaluation of glyphosate, malathion, parathion, tetrachlorvinphos, diazinon, p, p′-dichlorodiphenyltrichloroethane (DDT), lindane, and 2,4-dichlorophenoxyacetic acid (2,4-D). conclusions: This systematic approach, accounting for chemical similarity and overlaying multiple data sources, can be used by risk assessors as well as by researchers to systematize, inform, and increase efficiency in selecting and prioritizing agents for hazard identification, risk assessment, regulation, or further investigation. This approach could be extended to an array of outcomes and agents, including occupational carcinogens, drugs, and foods.

Original languageEnglish
Pages (from-to)1823-1829
Number of pages7
JournalEnvironmental Health Perspectives
Volume124
Issue number12
DOIs
StatePublished - Dec 2016
Externally publishedYes

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