An integrated non-targeted and targeted analysis approach for identification of semi-volatile organic compounds in indoor dust.

Household dust contains a wide variety of semi-volatile organic compounds (SVOCs) that may pose health risks. We developed a method integrating non-targeted analysis (NTA) and targeted analysis (TA) to identify SVOCs in indoor dust. Based on a combined use of gas and liquid chromatography with high-resolution mass spectrometry, an automated, time-efficient NTA workflow was developed, and high accuracy was observed. A total of 128 compounds were identified at confidence level 1 or 2 in NIST standard reference material dust (SRM 2585). Among them, 113 compounds had not been reported previously, and this suggested the value of NTA in characterizing contaminants in dust. Additionally, TA was done to avoid the loss of trace compounds. By integrating data obtained from the NTA and TA approaches, SVOCs in SRM 2585 were prioritized based on exposure and chemical toxicity. Six of the top 20 compounds have never been reported in SRM 2585, including melamine, dinonyl phthalate, oxybenzone, diheptyl phthalate, drometrizole, and 2-phenylphenol. Additionally, significant influences of analytical instruments and sample preparation on NTA results were observed. Overall, the developed method provided a powerful tool for identifying SVOCs in indoor dust, which is necessary to obtain a more complete understanding of chemical exposures and risks in indoor environments.

An integrated exposure and pharmacokinetic modeling framework for assessing population-scale risks of phthalates and their substitutes.

To effectively incorporate in vitro-in silico-based methods into the regulation of consumer product safety, a quantitative connection between product phthalate concentrations and in vitro bioactivity data must be established for the general population. We developed, evaluated, and demonstrated a modeling framework that integrates exposure and pharmacokinetic models to convert product phthalate concentrations into population-scale risks for phthalates and their substitutes. A probabilistic exposure model was developed to generate the distribution of multi-route exposures based on product phthalate concentrations, chemical properties, and human activities. Pharmacokinetic models were developed to simulate population toxicokinetics using Bayesian analysis via the Markov chain Monte Carlo method. Both exposure and pharmacokinetic models demonstrated good predictive capability when compared with worldwide studies. The distributions of exposures and pharmacokinetics were integrated to predict the population distributions of internal dosimetry. The predicted distributions showed reasonable agreement with the U.S. biomonitoring surveys of urinary metabolites. The "source-to-outcome" local sensitivity analysis revealed that food contact materials had the greatest impact on body burden for di(2-ethylhexyl) adipate (DEHA), di-2-ethylhexyl phthalate (DEHP), di(isononyl) cyclohexane-1,2-dicarboxylate (DINCH), and di(2-propylheptyl) phthalate (DPHP), whereas the body burden of diethyl phthalate (DEP) was most sensitive to the concentration in personal care products. The upper bounds of predicted plasma concentrations showed no overlap with ToxCast in vitro bioactivity values. Compared with the in vitro-to-in vivo extrapolation (IVIVE) approach, the integrated modeling framework has significant advantages in mapping product phthalate concentrations to multi-route risks, and thus is of great significance for regulatory use with a relatively low input requirement. Further integration with new approach methodologies will facilitate these in vitro-in silico-based risk assessments for a broad range of products containing an equally broad range of chemicals.

Plasmonic topological edge states in ring-structure gate graphene.

Topological photonic states exhibit unique robustness against defects, facilitating fault-tolerant photonic device applications. However, existing proposals either involve a sophisticated and bulky structure or can only operate in the microwave regime. We show a theoretical demonstration for highly confined topologically protected plasmonic states to be realized at infrared frequencies in monolayer graphene with a ring-structure gate. With a suitable bias voltage, the combined gate-graphene structure is shown to produce sufficiently strong Bragg scattering of graphene surface plasmons and to impart them with nontrivial topological properties. Our design is compact and could pave the way for dynamically reconfigurable, robust, nanoscale, integrated photonic devices.