@article {273,
	title = {Hydroxyl radical oxidation of chemical contaminants on indoor surfaces and dust.},
	journal = {Proc Natl Acad Sci U S A},
	volume = {121},
	year = {2024},
	month = {2024 Nov 05},
	pages = {e2414762121},
	abstract = {<p>Humans are widely exposed to semivolatile organic contaminants in indoor environments. Many contaminants have long lifetimes following partitioning to the large surface reservoirs present indoors, which leads to long exposure times to gas-phase oxidants and multiphase chemistry. Studies have shown selective multiphase oxidation of organics on indoor surfaces, but the presence of hydroxyl radicals with nonselective reactivity and evidence of multiphase OH radical reactivity toward common indoor contaminants indicates that there may be additional unknown transformation chemistry indoors. We screened genuine indoor samples for 60 OH radical oxidation products of the common plasticizer and endocrine-disrupting contaminant bis(2-ethylhexyl) phthalate (DEHP) identified in laboratory experiments using nontargeted high-resolution mass spectrometry. At least 30 and 10 of these products are observed in indoor dust and DEHP films exposed to ambient indoor conditions, respectively, indicating that multiphase OH reactions occur indoors. Using the PROTEX model and a multimedia indoor chemical fate model, we demonstrate that these products have long indoor lifetimes and cause a higher potential for human exposure than DEHP. Some of these products are more active endocrine disruptors than DEHP itself, but most have unknown toxicities. Coexposure to all oxidation products will likely have an additive effect, leading to higher human health risks from indoor organic contaminants than previously thought. Due to the nonselective reactivity of OH radicals, it is likely that most indoor contaminants follow similar chemistry, and further study is needed to understand the prevalence and human health implications of such multiphase chemistry.</p>},
	issn = {1091-6490},
	doi = {10.1073/pnas.2414762121},
	author = {Fahy, William D and Gong, Yufeng and Wang, Shenghong and Zhang, Zhizhen and Li, Li and Peng, Hui and Abbatt, Jonathan P D}
}
@article {244,
	title = {Prioritizing molecular formulae identified by non-target analysis through high-throughput modelling: application to identify compounds with high human accumulation potential from house dust.},
	journal = {Environ Sci Process Impacts},
	year = {2023},
	month = {2023 Oct 16},
	abstract = {<p>Because it is typically not possible to pursue compound identification efforts for all chemical features detected during non-target analysis (NTA), the need for prioritization arises. Here we propose a strategy that ranks chemical features detected in environmental samples based on a model-derived metric that quantifies a feature{\textquoteright}s attribute that makes it desirable to elucidate its structure, , a high potential for bioaccumulation in humans or wildlife. The procedure involves the identification of isomers that could plausibly represent the molecular formulae assigned to NTA-detected chemical features. For each isomer, the prioritization metric is calculated using properties predicted with high-throughput methods. After the molecular formulae are ranked based on the average values of the prioritization metric calculated for all isomers assigned to a formula, the highest ranked molecular formulae are prioritized for structure elucidation. We applied this workflow to features identified in house dust, using the ratio of chemical intake through dust ingestion to chemical concentration in blood (dose-to-concentration ratio, DCR) as the prioritization metric. Collections of isomers for the molecular formulae were assembled from the PubChem database and DCR was estimated using partitioning and biotransformation properties predicted for each isomer using quantitative structure property relationships. The ten top-ranked molecular formulae with notably lower average DCR-values represented mostly compounds already known to be indoor pollutants of concern, such as two polybrominated diphenyl ethers, bis(2-ethylhexyl) tetrabromophthalate, tetrabromobisphenol A, tris(1,3-dichloroisopropyl)phosphate and the azo dye disperse blue 373.</p>},
	issn = {2050-7895},
	doi = {10.1039/d3em00317e},
	author = {Zhang, Zhizhen and Li, Li and Peng, Hui and Wania, Frank}
}
