Assessing Transformation Products of Chemicals by Non-Target and

Subject Index

Downloaded by 80.82.77.83 on March 12, 2018 | https://pubs.acs.org Publication Date (Web): December 9, 2016 | doi: 10.1021/bk-2016-1241.ix002

C

results and discussion, 150

CECs in water, international management strategies, 11 management strategies, principles, 12 compound specific toxicity assessments, 15 enforceable MAC values, concept, 13 national water quality regulation, 14 management strategies, water quality monitoring, 17 trace organic chemicals, different screening strategies, 19f mitigation measures compound specific measures, 16 technological measures, 16 Chemicals of emerging concern (CECs) analytical challenges, 5 parent compounds and transformation products, analytical strategies, 6f TPs, toxicological relevance, 7 water treatment processes, role of TPs, 7

E Electro-enzymatic catalysis BPA, transformation and products, 155 BPA and TOC, removal, 156f H2O2, concentration, 155f samples, TOF-MS spectra, 157f DCP, enzymatic catalyzed products and transformation, 150 DCP removal, possible reaction pathways, 152f DCP transformation, summary mechanism, 154f experimental parameters on removal of DCP, effects, 151f precipitated sample, Tof-MS spectrum, 153f electro-enzymatic catalysis, development and prospect, 157 BPA removal process, proposed mechanism, 158f experimental electro-enzymatic system, preparation, 149 LC-MS method and data processing workflows, 149 materials, 149

I Insensitive munitions compound, 133 materials and methods biotransformation product mixtures, toxicity evaluations, 138 biotransformation products, LC-QToF-MS elucidation, 136 biotransformation products, LC-QToF-MS semiquantitation, 137 chemical library, microbial and zebrafish embryo toxicity evaluation, 137 chemicals and biological materials, 135 experimental approach to integrate biotransformation, overview, 136f staggered anaerobic biotransformation assays, 135 results and discussion DNAN, bioassay chemical library, 142f DNAN biotransformation pathway, 138 experimental design, conclusion and implications, 143 individual biotransformation products, toxicity, 142 nitroreduction, DNAN biotransformation, 140f product mixtures, DNAN biotransformation and microbial toxicity, 138 reference (22), adapted with permission, 139f

L LC-HRMS, screening and identification of transformation products conclusion, 81 environmentally relevant processes biodegradation batch experiments, 78 CBZ, TP252, 80f combined reduction/oxidation, 75 extracted ion chromatogram, 78f

195 Drewes and Letzel; Assessing Transformation Products of Chemicals by Non-Target and Suspect Screening Strategies and ... ACS Symposium Series; American Chemical Society: Washington, DC, 2016.


hydrolysis, 71 lamotrigine, selected phototransformation products, 77f mass chromatograms, comparison, 75f oxidation, 73 photolysis, 76 photolysis of lamotrigine, stability test of TPs, 77f possible processes, overview, 72f reduction, 74 simulate phase II metabolism, 79 using lab-based approaches, principle, 69 identification approach by lab experiments, scheme, 70f LC-HRMS data, statistical approaches, 45 introduction, 46 each internal standard, ratio of areas, 49f statistical analysis, considerations prior, 47 wastewater treatment train, example, 46f metabolomics workflows, 50 multivariate analysis, 56 examples applying MVA, 57 observations, scores plot, 58f statistical analysis, conjunction, 60 target screening results, heat map, 59f temporal and spatial trend analysis, 52 univariate statistics, 53 glycol ether sulfate, 54f log2, volcano plot, 55f LC-MS(/MS) screening, new (practical) strategies, 85 materials and methods analytical LC-MS systems, 89 chemicals and materials, 87 lab-scale wastewater treatment plants, 87 soil columns, 88 transformation products, theoretical predictions, 90 wastewater and surface water samples, 88 results and discussion bisoprolol degradation, transformation products, 96 bisoprolol degradation in LWTP, transformation products, 90 bisoprolol degradation in soil columns, transformation products, 92

bisoprolol in soil columns, elimination, 95f LWTP effluent, monitored bisoprolol TPs, 93t three dominating signals, MS/MS spectra, 94f TPs of bisoprolol, formation, 95f UM-PPS, predictions, 91 workflow strategy and further linkages, generalization, 96

M Microbiome metabolic capabilities, 163 methodology biotransformation, shotgun approach, 169 California, 166 Colorado, 167 metagenomic analysis, 168 parent compounds, list, 170t soil column systems, 167 suspected-target screening approach, 168 test beds and sample collection, 166 results and discussion DEET, attenuation, 181f diclofenac and occurrence, redox-dependent attenuation, 179f functional genes, relative abundance, 183t gemfibrozil, redox-dependent attenuation, 180f gemfibrozil transformation product, 178 N-(3,4-dihydroxyphenyl) acetamide, caffeine metabolite, 176 several functional genes, relative abundance, 182 soil microbial community, metabolic capability, 181 tentatively identified biotransformation products, 177t transformation product 3,5-dichlorobenzoic acid, structure, 175f transformation products, identification, 175 uniting metagenomics, challenges, 184



N Neonicotinoid pesticides, fate, 121 materials and methods chemicals and reagents, 122 investigated activated sludge treatment plant, flow diagram, 123f liquid chromatography and tandem mass spectrometry, 124 quantitation and calibration, 124 risk assessment, 124 sample collection, 122 sample extraction, 123 separation and detection of six neonicotinoids, chromatogram displaying, 125f results and discussion acetamiprid across the WWTP, fate, 127 analytical method performance, 125 clothianidin, detected concentrations, 128f clothianidin across the WWTP, fate, 127 imidacloprid, daily average concentrations, 126f imidacloprid across the WWTP, fate, 126 neonicotinoids across wastewater treatment process, fate, 126 neonicotinoids across wetland treatment, fate, 128

P Pharmaceuticals, HRMS approaches for evaluating transformations, 25 suspect screening approach, 27 environmental samples, applying suspect screening, 28

lamotrigine, biodegradation studies, 35 LMG, workflow sketch approach, 37f neuro-active drugs, attenuation processes, 36 pharmaceuticals, fate, 33 suspect screening for detection, workflow of the application, 35f suspect screening for the evaluation, examples, 34 suspect screening methods, examples, 29t X-ray contrast media photolysis study, 38

S Surface water matrices, monitoring of trace organic compounds, 103 material and methods, 105 ESI source, parameters, 108t serial RPLC-HILIC coupling, scheme, 107f results and discussion, 108 desvenlafaxine, extracted ion chromatograms (EICs), 111f masses corresponding to isoniazid, extracted ion chromatograms, 115f metoprolol acid, extracted ion chromatograms (EICs), 109f 152 standard compounds, mass-retention time plots, 112f 152 standard compounds, mass-retention time plots separated by SFC, 113f surface water sample, extracted ion chromatograms, 114f suspect target screening, 110


Assessing Transformation Products of Chemicals by Non-Target and

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