Rapid screening and identification of chemical hazards in surface and drinking water using high resolution mass spectrometry and a case-control filter

Abstract

Rapid screening and identification of chemical hazards in surface and drinking water using high resolution mass spectrometry and a case-control filter, Chemosphere (2017), doi: 10.1016/ j.chemosphere.2017.05.071. This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Access to clean, safe drinking water poses a serious challenge to regulators, and requires analytical 18 strategies capable of rapid screening and identification of potentially hazardous chemicals, 19 specifically in situations when threats to water quality or security require rapid investigations and 20 potential response. This study describes a fast and efficient chemical hazard screening strategy for 21 characterising trace levels of polar organic contaminants in water matrices, based on liquid 22 chromatography high resolution mass spectrometry with post-acquisition 'case-control' data 23 processing. This method allowed for a rapid response time of less than 24 hours for the screening of 24 target, suspect and non-target unknown chemicals via direct injection analysis, and a second, more 25 sensitive analysis option requiring sample pre-concentration. The method was validated by fortifying 26 samples with a range of pesticides, pharmaceuticals and personal care products (n=46); with >90% 27 of target compounds positively screened in samples at 1 ng mL -1 , and 46% at 0.1 ng mL -1 when 28 analysed via direct injection. To simulate a contamination event samples were fortified with 29 compounds not present in the commercial library (designated 'non-target compounds'; fipronil and 30 fenitrothion), tentatively identified at 0.2 and 1 ng mL -1 , respectively; and a compound not included 31in any known commercial library or public database (designated 'unknown' compounds; perfluorooctanesulfonic acid), at 0.8 ng mL -1 . The method was applied to two 'real-case' scenarios: 33(1) the assessment of drinking water safety during a high-profile event in Brisbane, Australia; and (2) 34 to screen treated, re-circulated drinking water and pre-treated (raw) water. The validated workflow 35 M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPTwas effective for rapid prioritisation and screening of suspect and non-target potential hazards at 36 trace levels, and could be applied to a wide range of matrices and investigations where comparison 37 of organic contaminants between an affected and control site and or timeframe is warranted. 38 39

Use of passive sampling and high resolution mass spectrometry using a suspect screening approach to characterise emerging pollutants in contaminated groundwater and runoff

“…All are filtering strategies based on parameters such as exact mass, isotope pattern, signal-to-noise (S/N) ratio, retention time, peak shape and blank removal (Segura et al, 2011;Hug et al, 2014;Sjerps et al, 2016;Causanilles et al, 2017;Gago-Ferrero et al, 2018). They rely on comparison with commercial (Kaserzon et al, 2017;Pochodylo and Helbling, 2017) or in-house (Causanilles et al, 2017;Segura et al, 2011) databases. Replacement or adjustment of parts of HPLC-HRMS system might lead to changes in chromatography or mass measurement.…”

Metabolomics in chemical risk analysis – A review

“…However, the application to food analysis of analytical workflows and data processing tools traditionally applied in metabolomics can lead to the identification of exposure biomarkers of unknown substances, allowing the early detection of emerging risks that may require risk analysis [89]. For example, a non-targeted LC-MS approach has revealed the presence of dioctyl phthalate (DEHP), which is a widely used plasticizer, in treated/recirculated drinking water samples at concentration levels five times greater than in raw water samples [90]. This fact indicated a possible addition of this chemical to the drinking water during its treatment process.…”

Preface: McMaster Research Highlights

“…2 Over the years, many devices have been developed by engineers to improve the quality of drinking water. [3][4][5] The biomedical instrumentation in this field is reviewed by Hsu et al 6…”