Application of rapid air sampling and non-targeted analysis using thermal desorption comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry to accidental fire.

To be able to gauge the health risks and biological effects of e-waste fires, it is of key importance to know what types and amounts of chemicals are released when they occur. In this case study, we pumped 6-24 L of air from an accidental fire at a recycling depot through a Tenax-TA tube and conducted comprehensive (non-targeted) analysis by thermal desorption/comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry (TD/GC × GC/ToFMS). A special focus was placed on the search for halogenated compounds.

The rapid survey method of chemical contamination in floods caused by Typhoon Hagibis by combining in vitro bioassay and comprehensive analysis.

A novel comprehensive assessment system, consisting of a bioassay and chemical analysis, was developed to quickly evaluate the human health risk posed by toxic chemicals discharged due to natural disasters. To analyze samples quickly, a yeast-two-hybrid assay (Y2H) and GC-MS equipped with an automated identification and quantification system (AIQS-GC) were employed for the bioassay and chemical analysis, respectively. Since the analysis of 1000 substances by AIQS could be finished within two days following the Y2H assay for screening, this method would complete the risk assessment within three days.

Application of inert gas-mediated ionization for qualitative screening of chlorinated aromatics in house dust by comprehensive two-dimensional gas chromatography-high-resolution time-of-flight mass spectrometry.

The development of highly selective and sensitive analytical methods for the nontarget screening of persistent organic pollutants such as halogenated compounds in environmental samples is a challenging task. Soft ionization mass spectrometry has emerged as a powerful technique for obtaining essential molecular information, and it is expected to reveal compounds that remain hidden with conventional fragmentation techniques such as electron ionization (EI). In this study, a soft ionization method based on electron capture negative ionization using an inert gas was developed for the nontarget screening of chlorinated aromatics in environmental samples and was applied to comprehensive two-dimensional gas chromatography-high-resolution time-of-flight mass spectrometry (GC × GC-HRToFMS).

Evaluation of identification accuracy using AIQS for GC-MS for measuring heavily contaminated samples.

Automated identification and quantification systems with gas chromatography-mass spectrometry (GC-MS) (i.e., AIQS-GC) are used as a simple and comprehensive method for screening chemicals existing in the environment and are expected to be useful for emergency surveys in the event of a disaster.

Investigation of novel brominated triazine-based flame retardant (TDBP-TAZTO) and its transformation products emitted from fire-retarded textile manufacturing facility and its downstream sewage treatment plant.

Investigation of transformation products from novel flame retardants emitted throughout their life cycles is crucial for understanding and predicting environmental and human health risks posed by them during the material and product life cycle. Here, to understand more about the emission of TDBP-TAZTO to the environment, we investigated the presence of novel brominated triazine-based flame retardant 1,3,5-tris-(2,3-dibromopropyl)-1,3,5-triazine-2,4,6-trione (TDBP-TAZTO) and its transformation products in the effluent from a facility manufacturing fire-retarded textiles, and in the influent, effluent, and sludge of its closest downstream sewage treatment plant. To acquire mass spectra data of the transformation products in the influent, effluent, and sludge, non-target analysis was carried out by electrospray ionization-quadrupole time-of-flight-high-resolution mass spectrometry with liquid chromatography (LC-ESI-QTOF-HRMS).

Comprehensive screening of polybromochlorodibenzo-p-dioxins, dibenzofurans as mixed halogenated compounds in wastewater samples from industrial facilities by GC×GC/ToFMS and post-data processing.

An enormous number of pollutants must be investigated to be able to understand which types threaten human health and environmental biota. In this study, we propose a workflow for screening polybromochlorodibenzo-p-dioxins and dibenzofurans (PBCDD/Fs), which are compounds that have thousands of isomers and congeners, by combining measurement of a sample without any in-laboratory-cleanup with the results of comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry and post-data processing. This process can be regarded as "in silico sample cleanup.

Emission of Dioxin-like Compounds and Flame Retardants from Commercial Facilities Handling Deca-BDE and Their Downstream Sewage Treatment Plants.

Commercial mixtures of decabromodiphenyl ether (deca-BDE), a brominated flame retardant, contain not only polybrominated diphenyl ethers (PBDEs, mainly BDE-209) as the main component but also dioxin-like compounds (DLCs) such as polybrominated dibenzofurans (PBDFs). Deca-BDE handling facilities (DHFs) and sewage treatment plants receiving effluent from DHFs are point sources of DLC and flame retardant (FR) pollution. Here, we examined their emission in Japan.

Evaluation of a data-processing method for target and non-target screening using comprehensive two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry for environmental samples.

We evaluated the possibility of semi-automatic target and non-target screening by comprehensive two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry (GC×GC-HRToFMS) by using estuarine sediment samples. Two-way screening consisting of compound-based (target screening) and data-based (non-target screening) analyses was performed by using two original software programs, including mass-spectral deconvolution software based on non-negative matrix factorization, the NIST Mass Spectral Library, and an in-house accurate mass spectral library with a retention index (RI) for the 1st column. Target screening detected 47 organohalogen compounds, including polychlorinated biphenyls, polybrominated diphenyl ethers and organochlorine pesticides, in the sediment sample.

Biodegradation of the aromatic fraction from petroleum diesel fuel by Oerskovia sp. followed by comprehensive GC×GC-TOF MS.

Polycyclic aromatic hydrocarbons (PAHs) from petroleum and fossil fuels are one of the most dominant pollutants in the environment. Since aromatic fraction from petroleum diesel fuel is mainly composed of PAHs, it is important to discover new microorganisms that can biodegrade these compounds. This article describes the biodegradation of the aromatic fraction separated from petroleum diesel fuel using the strain Oerskovia sp.

Direct Classification of GC × GC-Analyzed Complex Mixtures Using Non-Negative Matrix Factorization-Based Feature Extraction.

Complex chemical mixtures need to be evaluated to, for example, aid in medical diagnoses, assess product quality, and assess environmental conditions. Two-dimensional gas chromatography (GC × GC), which is a comprehensive analytical technique, combined with data classification techniques, has attracted great interest for assessing mixtures. In this study, a nontarget cross-sample analysis-based unsupervised direct classification method using non-negative matrix factorization was developed for assessing mixtures analyzed by GC × GC.

Pixel-by-pixel correction of retention time shifts in chromatograms from comprehensive two-dimensional gas chromatography coupled to high resolution time-of-flight mass spectrometry.

A pixel-by-pixel method for correcting retention time (RT) shifts in whole chromatograms from comprehensive two-dimensional gas chromatography coupled to high-resolution time-of-flight mass spectrometry (GC×GC-HRTOFMS) is introduced. A previously developed robust algorithm for correcting RT shifts was extended to high-resolution mass-spectral data. The performance of the new method in terms of decreasing RT shifts and peak volume changes was tested on GC×GC-HRTOFMS data.

In utero and Lactational Exposure to Acetamiprid Induces Abnormalities in Socio-Sexual and Anxiety-Related Behaviors of Male Mice.

Neonicotinoids, a widely used group of pesticides designed to selectively bind to insect nicotinic acetylcholine receptors, were considered relatively safe for mammalian species. However, they have been found to activate vertebrate nicotinic acetylcholine receptors and could be toxic to the mammalian brain. In the present study, we evaluated the developmental neurotoxicity of acetamiprid (ACE), one of the most widely used neonicotinoids, in C57BL/6J mice whose mothers were administered ACE via gavage at doses of either 0 mg/kg (control group), 1.

Nontarget approach for environmental monitoring by GC × GC-HRTOFMS in the Tokyo Bay basin.

In this study, we developed an approach for sequential nontarget and target screening for the rapid and efficient analysis of multiple samples as an environmental monitoring using a comprehensive two-dimensional gas chromatograph coupled to a high resolution time-of-flight mass spectrometer (GC × GC-HRTOFMS). A key feature of the approach was the construction of an accurate mass spectral database learned from the sample via nontarget screening. To enhance the detection power in the nontarget screening, a global spectral deconvolution procedure based on non-negative matrix factorization was applied.

Selective and comprehensive analysis of organohalogen compounds by GC × GC-HRTofMS and MS/MS.

Thousands of organohalogen compounds, including hazardous chemicals such as polychlorinated biphenyls (PCBs) and other persistent organic pollutants (POPs), were selectively and simultaneously detected and identified with simple, or no, purification from environmental sample extracts by using several advanced methods. The methods used were software extraction from two-dimensional gas chromatography-high-resolution time-of-flight mass spectrometry (GC × GC-HRTofMS) data, measurement by negative chemical ionization with HRTofMS, and neutral loss scanning (NLS) with GC × GC-MS/MS. Global and selective detection of organochlorines and bromines in environmental samples such as sediments and fly ash was achieved by NLS using GC × GC-MS/MS (QQQ), with the expected losses of Cl and Br.

Global spectral deconvolution based on non-negative matrix factorization in GC × GC-HRTOFMS.

A global spectral deconvolution, based on non-negative matrix factorization (NMF) in comprehensive two-dimensional gas chromatography high-resolution time-of-flight mass spectrometry, was developed. We evaluated the ability of various instrumental parameters and NMF settings to derive high-performance detection in nontarget screening using a sediment sample. To evaluate the performance of the process, a NIST library search was used to identify the deconvoluted spectra.

Retrospective analysis by data processing tools for comprehensive two-dimensional gas chromatography coupled to high resolution time-of-flight mass spectrometry: a challenge for matrix-rich sediment core sample from Tokyo Bay.

Data processing tools for non-target analysis using comprehensive two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry (GC×GC-HRTOFMS) were developed and applied to a sediment core in Tokyo Bay, focusing on chlorinated compounds in this study. The processing tools were classified in two different methods: (1) the consecutive use of mass defect filter followed by artificial neutral loss scan (MDF/artificial NLS) as a qualitative non-target screening method and (2) Entire Domain Combined Spectra Extraction and Integration Program (ComSpec) and two-dimensional peak sentinel (T-SEN) as a semi-quantitative target screening method. MDF/artificial NLS as a non-target screening approach revealed that PCBs, followed by octachlorodibenzo dioxin (OCDD), were the main chlorinated compounds present in all sediment layers.

Respiratory uptake kinetics of neutral hydrophobic organic chemicals in a marine benthic fish, Pseudopleuronectes yokohamae.

We investigated the respiratory uptake kinetics of polychlorinated biphenyls (PCBs), organohalogen pesticides (OCPs), polycyclic aromatic hydrocarbons (PAHs), and 2,2',4,4'-tetrabrominated diphenyl ether (BDE #47) in a marine benthic fish, Pseudopleuronectes yokohamae. The respiratory uptake efficiencies (EW) of the chemicals, of which there have been no reports for the majority of persistent organic pollutants (POPs), were obtained by measuring the respiratory uptake rate constants (k1) and the oxygen consumption rates of fish. Fish were exposed to water in which these chemicals were dissolved at environmentally relevant concentrations for 28 d, followed by 168 d of depuration in clean seawater.

Rapid automatic identification and quantification of compounds in complex matrices using comprehensive two-dimensional gas chromatography coupled to high resolution time-of-flight mass spectrometry with a peak sentinel tool.

Comprehensive two-dimensional gas chromatography coupled to mass spectrometry (GC×GC-MS) is a powerful tool for comprehensive analysis of organic pollutants. In this study, we developed a powerful analytical method using GC×GC for rapid and accurate identification and quantification of compounds in environmental samples with complex matrices. Specifically, we have developed an automatic peak sentinel tool, T-SEN, with free programming software, R.

Selective extraction of halogenated compounds from data measured by comprehensive multidimensional gas chromatography/high resolution time-of-flight mass spectrometry for non-target analysis of environmental and biological samples.

We developed a method that selectively extracts a subset from comprehensive 2D gas chromatography (GC×GC) and high-resolution time-of-flight mass spectrometry (HRTOFMS) data to detect and identify trace levels of organohalogens. The data were obtained by measuring several environmental and biological samples, namely fly ash, soil, sediment, the atmosphere, and human urine. For global analysis, some samples were measured without purification.

Thermal desorption - comprehensive two-dimensional gas chromatography coupled with tandem mass spectrometry for determination of trace polycyclic aromatic hydrocarbons and their derivatives.

We developed a highly sensitive method for determination of polycyclic aromatic hydrocarbons (PAHs) and their derivatives (oxygenated, nitrated, and methylated PAHs) in trace particulate samples by using thermal desorption followed by comprehensive two-dimensional gas chromatography coupled with tandem mass spectrometry (TD-GC×GC-MS/MS) with a selected reaction monitoring mode. The sensitivity of TD-GC×GC-MS/MS was greater than that of TD-GC-HRMS and TD-GC×GC-QMS by one or two orders of magnitude. The instrumental detection limits were 0.

Stir bar sorptive extraction and comprehensive two-dimensional gas chromatography coupled to high-resolution time-of-flight mass spectrometry for ultra-trace analysis of organochlorine pesticides in river water.

A method for the determination of ultra-trace amounts of organochlorine pesticides (OCPs) in river water was developed by using stir bar sorptive extraction (SBSE) followed by thermal desorption and comprehensive two-dimensional gas chromatography coupled to high-resolution time-of-flight mass spectrometry (SBSE-TD-GC×GC-HRTOF-MS). SBSE conditions such as extraction time profiles, phase ratio (β: sample volume/polydimethylsiloxane (PDMS) volume), and modifier addition, were examined. Fifty milli-liter sample including 10% acetone was extracted for 3 h using stir bars with a length of 20 mm and coated with a 0.

Global and selective detection of organohalogens in environmental samples by comprehensive two-dimensional gas chromatography-tandem mass spectrometry and high-resolution time-of-flight mass spectrometry.

We successfully detected halogenated compounds from several kinds of environmental samples by using a comprehensive two-dimensional gas chromatograph coupled with a tandem mass spectrometer (GC×GC-MS/MS). For the global detection of organohalogens, fly ash sample extracts were directly measured without any cleanup process. The global and selective detection of halogenated compounds was achieved by neutral loss scans of chlorine, bromine and/or fluorine using an MS/MS.

Quantification of polychlorinated dibenzo-p-dioxins and dibenzofurans by direct injection of sample extract into the comprehensive multidimensional gas chromatograph/high-resolution time-of-flight mass spectrometer.

Polychlorinated dibenzo-p-dioxins and dibenzofurans in crude extracts of fly ash and flue gas from municipal waste incinerators were quantified using a comprehensive multidimensional gas chromatograph (GC x GC) coupled to a high-resolution time-of-flight mass spectrometer (HR-TOFMS). For identification and quantification, we developed our own program to prepare 3D chromatograms of selected mass numbers from the data of the GC x GC/HR-TOFMS. Isolation of all congeners with a TCDD toxic equivalency factor from the other isomers by only one injection was confirmed.