Abstract
A variant of suspect screening by liquid chromatography–high-resolution mass spectrometry (LC-HRMS) is proposed in this study: Samples of a potential source of contamination and of an environmental sample close to this source are first analyzed in a non-targeted manner to select source-related suspects and to identify them. The suspect list compiled from such an exercise is then applied to LC-HRMS data of environmental samples to ascribe and to identify persistent and mobile contaminants in the water cycle that may originate from the source under study. This approach was applied to tire crumb rubber (source) and road dust (close to source); by comparison of the two data sets, 88% of the features detected in tire leachate could be excluded. Of the 48 suspects remaining, a total of 41 could be tentatively identified as either related to hexamethoxymethyl melamine or cyclic amines, benzothiazoles, or glycols. Subsequently, environmental samples were searched for these suspects: 85% were determined in an urban creek after a combined sewer overflow and 67% in the influent of a municipal wastewater treatment plant (WWTP). These exceptionally high rates of positive findings prove that this source-related smart suspect screening effectively directs the effort of selecting and identifying unknown contaminants to those related to the source of interest. The WWTP effluent and the urban creek during dry weather also showed the presence of numerous contaminants that may stem from tire and road wear particles (TRWP) in road runoff. Contribution from other sources, however, cannot be ruled out.Graphical abstract
Highlights
Screening for previously unrecognized contaminants in waters may be done by non-target screening or suspect screening involving liquid chromatography–high-resolution mass
To overcome limitations of non-target screening such as (a) the difficult selection of relevant features that merit further attempts of processing and structure elucidation, (b) to provide source-related information, and (c) to link transformation products (TPs) released into the environment to certain sources, a variant of suspect screening is proposed here that can be called source-related smart suspect screening (Fig. 1)
The respective workflow starts with the non-target screening of samples of a potential source and of one or more environmental sample close to this source
Summary
Screening for previously unrecognized contaminants in (surface) waters may be done by non-target screening or suspect screening involving liquid chromatography–high-resolution mass. Published in the topical collection Persistent and Mobile Organic Compounds – An Environmental Challenge with guest editors Torsten C. While non-target screening makes use of the entity of mass spectrometric data collected over a chromatographic run, its data processing effort is extremely high and its success often limited by the need to effectively reduce the data set and by the difficulty to identify unknown compounds based solely on their mass spectrometric data
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