Multilaboratory Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Ultrahigh-Performance Liquid Chromatography-High-Resolution Mass Spectrometry for the Screening of 1087 Pesticides in Fresh Fruits and Vegetables

Article

Author: Wang, Jian ; Williams, Antony J. ; Tu, Tiffany ; Chang, James S. ; Chow, Willis ; Lingenfelter, Neil ; Zhang, Kai ; Hayward, Douglas G. ; Wong, Jon W. ; Carlson, Roland ; Saini, Nirmal ; Nguyen, Kevin

A nontarget Data Acquisition for Target Analysis (nDATA) workflow was developed to screen pesticides in fresh produce based on ultrahigh-performance liquid chromatography-high-resolution full scan mass spectrometry/variable data-independent tandem mass spectrometry acquisition (LC-FS MS/vDIA MSMS) and a pesticide database. The MSMS spectral library was generated to create a database consisting of 1087 pesticides based on authentic pesticide standards. The retention time (±0.5 min), precursor ion (≤± 5 ppm), and product ions (≤± 5 ppm) were extracted for each pesticide from LC-FS MS/data-dependent MSMS acquisition (LC-FS MS/DDA MSMS). Mass accuracy criteria, along with ±0.1 min retention time tolerance, were used for the identification of pesticides. Three laboratories evaluated and validated the nDATA workflow to screen and identify pesticides from produce extracts (apples, bananas, broccoli, carrots, grapes, lettuce, oranges, potatoes, strawberry, and tomatoes) prepared by the Quick, Easy, Cheap, Effective, Rugged, and Safe (QuEChERS) procedure. Of the 1087 pesticides evaluated, false-positive rates were ≤5% for 977 pesticides in blank matrices and false-negative rates were ≤5% for 921 and 985 pesticides in fortified matrices at 10 and 100 μg/kg, respectively. False positives detected were misidentified pesticides, incurred residues, or contaminants possibly resulting from process or system contamination detected below the threshold level of 10 μg/kg. False negatives were attributed to pesticides that did not sufficiently ionize or fragment or had poor stabilities and QuEChERS extraction efficiencies. Incurred residues in archived produce samples (apple, Chinese broccoli, grape, kale, kohlrabi, orange, pepper, strawberry, tomato, and turnip green) were prepared using QuEChERS, evaluated by the nDATA workflow, and the results were compared and confirmed, if possible, to targeted GC-MS/MS, LC-MS/MS, and LC-FS MS/DDA MSMS methods. The three laboratories identified 25 parent pesticides at levels >10 μg/kg that were consistent with findings from targeted procedures and discovered 10 different metabolites that were not provided in the multiple reaction monitoring method or inclusion list of the targeted procedures. GC-MS/MS identified two pesticides, chlorothalonil and dacthal, and a possible chlorothalonil metabolite, pentachlorobenzonitrile, that were not amenable to LC-low or LC-high-resolution mass spectrometry analysis in produce samples. To improve the identification quality, the nDATA workflow further implemented quality control, operational, and processing measures to reduce the number of false detects, and the data evaluation workload. As demonstrated in this study, the validated nDATA workflow creates new opportunities for chemical residues analysis, offering a potential screening complement to targeted LC-MS/MS, GC-MS/MS, and nontargeted methods for pesticides and other contaminants of interest.

01 Jan 2025·Science of The Total Environment

Summer profiles: Tracing currently used organophosphorus pollutants in the surface seawater of the Arctic Ocean

Article

Author: Chen, Zhiyi ; Wang, Heng ; Yang, Kunde ; Zheng, Hongyuan ; Gao, Yuan ; Cai, Minghong

We investigate the spatial distribution and potential ecological impact of Currently Used Organophosphorus Pollutants (CUOPPs) in the Arctic Ocean, focusing on the East Siberian Sea, Laptev Sea, and high Arctic regions. Analyzing surface water samples collected during a scientific expedition aboard the "Xuelong 2" in August and September 2021, we detected 38 out of 83 targeted CUOPPs, including Phorate, Paraoxon, and Azinphos-ethyl, with concentrations exhibiting significant geographical variance. The results reveal a pronounced increase in CUOPP concentrations towards the Arctic poles, diverging markedly from the patterns observed in the East China Sea, thereby highlighting distinct regional pollution profiles and environmental interactions. Our findings suggest various potential sources and transport mechanisms for CUOPPs, indicating complex pollutant dynamics. Furthermore, the study delves into the influence of Arctic sea ice dynamics on the distribution patterns of CUOPPs, underscoring the pivotal role of environmental factors such as surface currents. Ecological risk assessments conducted for essential Arctic species pose a high ecological risk in the Arctic Ocean, with a "Summer Alert" effect. This investigation elucidates the intricate relationship between CUOPPs dispersal in the Arctic and the broader implications of climate change, offering critical insights into the emerging environmental challenges in polar ecosystems.

01 Dec 2024·Environmental Research

Pollution of organophosphorus pesticides in the Dongting Lake, China and its relationship with dissolved organic matter: Occurrence, source identification and risk assessment

Article

Author: Cao, Jiao ; Li, Lei ; Cai, Minghong ; Zhu, Huipeng ; Jiang, Jingyi ; Zhao, Wenyu ; Wu, Haipeng ; Liu, Xiaona ; Liu, Xiangcheng

The escalating global demand for food and industrialization has placed significant pressure on the integrity and management of inland lake ecosystems. Herein, the organophosphorus pesticides (OPPs) pollution status and their relationship with dissolved organic matter (DOM) in Dongting Lake were investigated to identify the ecological risks and potential sources of OPPs. The total concentrations of 18 detected OPPs were in the range of 13.49-375.24 ng/L, with higher concentration observed in east and west lake regions. Among these, fenthion was the dominant contributor, accounting for 64% of total OPPs, posing significant ecological risk to aquatic organisms. Nearly all of sites showed high combined risk of total OPPs. Parallel factor analysis (PARAFAC) and fluorescence regional integration (FRI) technique showed that DOM was mainly composed of terrestrial humic-like and tryptophan-like substances. Moreover, correlation analysis revealed a close association between DOM optical parameters and OPP concentrations. Specifically, OPPs exhibited a significantly positive correlation with tyrosine-like substances, while displaying a negative correlation with fulvic acid-like substances. These results indicated that OPP concentrations may decrease with increasing humification levels and declining tyrosine-like substance contents. This study underscores the critical role of DOM in assessing the occurrence and sources of OPPs in aquatic environments, providing valuable insights for effective environmental management strategies.

100 Deals associated with SF-101

R&D Status

10 top R&D records.

to view more data

Indication	Highest Phase	Country/Location	Organization	Date
Infectious Diseases	Discovery	Italy	Societá Industria Farmaceutica Italiana Spa (S.I.F.I.)	-
Inflammation	Discovery	Italy	Societá Industria Farmaceutica Italiana Spa (S.I.F.I.)	-

Clinical Result

Indication

Phase

Evaluation

View All Results

Translational Medicine

Boost your research with our translational medicine data.

view full example data

Deal

Boost your decision using our deal data.

view full example data

Core Patent

Boost your research with our Core Patent data.

view full example data

Clinical Trial

Identify the latest clinical trials across global registries.

view full example data

Approval

Accelerate your research with the latest regulatory approval information.

view full example data

Regulation

Understand key drug designations in just a few clicks with Synapse.

view full example data

Chat with Hiro

Get started for free today!

Accelerate Strategic R&D decision making with Synapse, PatSnap’s AI-powered Connected Innovation Intelligence Platform Built for Life Sciences Professionals.

Start your data trial now!

Synapse data is also accessible to external entities via APIs or data packages. Empower better decisions with the latest in pharmaceutical intelligence.

Bio

Bio Sequences Search & Analysis

Chemical

Chemical Structures Search & Analysis

SF-101

Overview

Basic Info

Structure/Sequence

Related

R&D Status

Clinical Result

Translational Medicine

Deal

Core Patent

Clinical Trial

Approval

Regulation