Recommended citation for the data: Mahony, Anna K; McNamara, Patrick J; Arnold, William A. (2024). Data for Quaternary ammonium compounds (QACs) in wastewater influent and effluent collected throughout the COVID-19 pandemic. Retrieved from the Data Repository for the University of Minnesota. https://doi.org/10.13020/a1c6-zf93. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Data for Quaternary ammonium compounds (QACs) in wastewater influent and effluent collected throughout the COVID-19 pandemic 2. Author Information Author Contact: Anna K Mahony (mahon445@umn.edu) Name: Anna K Mahony Institution: University of Minnesota Email: mahon445@umn.edu ORCID: Name: Patrick J McNamara Institution: Marquette University Email: patrick.mcnamara@marquette.edu ORCID: 0000-0002-9708-3345 Name: William A Arnold Institution: University of Minnesota Email: arnol032@umn.edu ORCID: 0000-0003-0814-5469 3. Date published or finalized for release: 2024-01-08 4. Date of data collection (single date, range, approximate date): 2020-05-01 to 2022-01-06 5. Geographic location of data collection (where was data collected?): Minnesota 6. Information about funding sources that supported the collection of the data: National Science Foundation (CBET 2051313 and 2051336) Graduate fellowship from University of Minnesota Department of Civil, Environmental and Geo-Engineering 7. Overview of the data (abstract): This file contains data included in a recent publication (https://doi.org/10.1021/acs.est.3c04413). It contains the concentrations of quaternary ammonium compounds detected in influent and effluent wastewater, as well as absolute recoveries of QACs spiked into influents and effluents, and absolute recoveries of isotopically labeled surrogate standards, spiked into all samples. After extraction from wastewater, samples are analyzed on a liquid chromatography tandem mass spectrometry (LC-MS/MS), specifically a triple quadrupole mass spec. Raw data from this instrument is provided as well, in the "Raw QQQ data" tab. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal (http://creativecommons.org/publicdomain/zero/1.0/) 2. Links to publications that cite or use the data: Mahony, A. K., McNamara, P. J., & Arnold, W. A. (2023). Quaternary Ammonium Compounds (QACs) in Wastewater Influent and Effluent Throughout the COVID-19 Pandemic. Environmental Science & Technology., 57(48), 20148–20158. https://doi.org/10.1021/acs.est.3c04413 3. Was data derived from another source? No If yes, list source(s): 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- File List Filename: QAC_data_repositoryV2.xlsx Short description: quaternary ammonium compound (QAC) study dataset. 7 Sheets: README, Narrative, abbreviations, QAC concentrations, Raw QQQ data, Absolute Recoveries, Surrogate recovery Filename: ArchivalVersion_QAC_data.zip Short description: Archival version of QAC_data_repositoryV2.xlsx (7 .csv files) Filename: Readme.txt Short description: Description of data -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: QACs were extracted from samples using solid phase extraction, blown down with nitrogen and filtered before being analyzed by LC-QQQ-MS. Samples were run in dynamic MRM mode, and 27 QACs/surrogates/internal standards total were quantified in the samples. 2. Methods for processing the data: A set of 7-9 calibration standards was run with all samples. The slope of the calibration curve was then used to determine the concentrations in unknown samples. From every sample, 2 subsamples were extracted; both with surrogate standards spiked in and a "spiked" sample with 21 target QACs spiked in. Absolute recoveries of QACs & surrogates were determines, and relative recoveries were calculated by dividing absolute recovery/corresponding surrogate. This value was then used to recovery correct the measured sample to account for losses during sample extraction. QACs strongly sorb to solids and surfaces, thus why it was important to recovery correct. MillQ blanks and spikes were extracted often, and the measured QACs in the unspiked MilliQ sample was subtracted from the samples. 3. Instrument- or software-specific information needed to interpret the data: The instrument is an Agilent LC-QQQ-MS (liquid chromatography tandem mass spectrometry). It provides results in Instrument Response - all samples have internal standards spiked in, so the "relative response" for each compound is determined by the instrument response of that QAC divided by the instrument response of the corresponding internal standard 4. Standards and calibration information, if appropriate: Standards for calibration curves are found in the Raw QQQ data sheet. Overall, standard curves had 7-8 standards and ranged from 1 ug/L to 250 ug/L (sometimes up to 475 ug/L). 5. Environmental/experimental conditions: WW samples were all composite samples and were frozen after collection until extraction. No losses were observed due to freezing and thawing. Samples were collected monthly from May 2020 until June 2021 at which point Plant D samples continued to be collected monthly, while Plants A, B and C were sampled quarterly. The extraction process was a Solid Phase Extraction with cation exchange cartridges. Combusted glass filters were used to filter all samples prior to extraction. 6. Describe any quality-assurance procedures performed on the data: While extracting samples, I extracted MilliQ blank samples (usually abbreviated 'MQ' in data tables). They were prepared the same way as the wastewater samples and the same methods were followed. While preparing standards, blanks containng just solvent and internal standards were prepared. These are run approximately every 6 samples on the LCMS. 7. People involved with sample collection, processing, analysis and/or submission: Anna Mahony, Dr. Bill Arnold, Pat McNamara, Zihao Lu (Marquette university) Undergraduates who helped with processing: Ari Pouchak, Lila Roach, Nam Nguyen, Tyler Clair, John Boschek, Sydney Olson ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC concentrations ----------------------------------------- 1. Number of variables: 21 2. Number of cases/rows: 403 3. Missing data codes: n.a. No data was collected (either standard not yet obtained, or retention time was out of range and no data was collected) MQ MilliQ ultrapure water EF Effluent sample IN Influent sample 4. Variable List A. Name: C6 BAC (hexyldimethylbenzylammonium) Description: Belongs to BAC class of QACs, shortest chain QAC analyzed Units: ng/L B. Name: C8 BAC (octyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: ng/L C. Name: C10 BAC (decyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: ng/L D. Name: C12 BAC (dodecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: ng/L E. Name: C14 BAC (tetradecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: ng/L F. Name: C16 BAC (hexadecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: ng/L G. Name: C18 BAC (octadecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: ng/L H. Name: C10 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: ng/L I. Name: C12 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: ng/L J. Name: C14 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: ng/L K. Name: C16 ATMAC (hexadecyltrimethylammonium) Description: belongs to ATMAC class of QACs Units: ng/L L. Name: C18 ATMAC (octadecyltrimethylammonium) Description: belongs to ATMAC class of QACs Units: ng/L M. Name: C12 EtBAC (ethylbenzyldimethyldodecyl ammonium) Description: belongs to EtBAC class of QACs Units: ng/L N. Name: C14 EtBAC (ethylbenzyldimethyltetradecyl ammonium) Description: belongs to EtBAC class of QACs Units: ng/L O. Name: C8 DADMAC (dioctyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L P. Name: C8/C10 DADMAC (octyldecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L Q. Name: C10 DADMAC (didecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L R. Name: C12 DADMAC (didodecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L S. Name: C14 DADMAC (ditetradecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L T. Name: C16 DADMAC (dihexadecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L U. Name: C18 DADMAC (dioctadecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: ng/L ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Raw QQQ data ----------------------------------------- 1. Number of variables: 25 2. Number of cases/rows: 1243 3. Missing data codes: BL Blank n.a. No data was collected (either standard not yet obtained, or retention time was out of range and no data was collected) STD calibration standard SG surrogate standard m/z mass to charge ratio RT retention time in minutes on liquid chromatography quadrupole mass spectrometry Plant Wastewater treatment plant, anonymized names 4. Variable List A. Name: C6 BAC (hexyldimethylbenzylammonium) Description: Belongs to BAC class of QACs, shortest chain QAC analyzed Units: Instrument response B. Name: C8 BAC (octyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Instrument response C. Name: C10 BAC (decyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Instrument response D. Name: C12 BAC (dodecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Instrument response E. Name: C14 BAC (tetradecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Instrument response F. Name: C16 BAC (hexadecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Instrument response G. Name: C18 BAC (octadecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Instrument response H. Name: C10 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: Instrument response I. Name: C12 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: Instrument response J. Name: C14 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: Instrument response K. Name: C16 ATMAC (hexadecyltrimethylammonium) Description: belongs to ATMAC class of QACs Units: Instrument response L. Name: C18 ATMAC (octadecyltrimethylammonium) Description: belongs to ATMAC class of QACs Units: Instrument response M. Name: C12 EtBAC (ethylbenzyldimethyldodecyl ammonium) Description: belongs to EtBAC class of QACs Units: Instrument response N. Name: C14 EtBAC (ethylbenzyldimethyltetradecyl ammonium) Description: belongs to EtBAC class of QACs Units: Instrument response O. Name: C8 DADMAC (dioctyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response P. Name: C8/C10 DADMAC (octyldecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response Q. Name: C10 DADMAC (didecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response R. Name: C12 DADMAC (didodecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response S. Name: C14 DADMAC (ditetradecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response T. Name: C16 DADMAC (dihexadecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response U. Name: C18 DADMAC (dioctadecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Instrument response V. Name: C4 TAA (tetrabutylammonium) Description: Used as an internal standard in all standards and samples Units: Instrument response W. Name: C6 TAA (tetrahexylammonium) Description: Used as an internal standard in all standards and samples Units: Instrument response X. Name: C10 ATMAC d9 (decyltrimethylammonium-d9) Description: isotopically labeled surrogate standard, spiked into all samples for recovery Units: Instrument response Y. Name: C14 BAC d7 (tetradecyldimethylbenzylammonium-d7) Description: isotopically labeled surrogate standard, spiked into all samples for recovery Units: Instrument response ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Absolute Recoveries ----------------------------------------- 1. Number of variables: 17 2. Number of cases/rows: 297 3. Missing data codes: n.a. No data was collected (either standard not yet obtained, or retention time was out of range and no data was collected) 4. Variable List A. Name: C10 BAC (decyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Percent recovery B. Name: C12 BAC (dodecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Percent recovery C. Name: C14 BAC (tetradecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Percent recovery D. Name: C16 BAC (hexadecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Percent recovery E. Name: C18 BAC (octadecyldimethylbenzylammonium) Description: belongs to BAC class of QACs Units: Percent recovery F. Name: C10 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: Percent recovery G. Name: C12 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: Percent recovery H. Name: C14 ATMAC (decyltrimethylammonium chloride) Description: belongs to ATMAC class of QACs Units: Percent recovery I. Name: C18 ATMAC (octadecyltrimethylammonium) Description: belongs to ATMAC class of QACs Units: Percent recovery J. Name: C12 EtBAC (ethylbenzyldimethyldodecyl ammonium) Description: belongs to EtBAC class of QACs Units: Percent recovery K. Name: C14 EtBAC (ethylbenzyldimethyltetradecyl ammonium) Description: belongs to EtBAC class of QACs Units: Percent recovery L. Name: C8 DADMAC (dioctyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Percent recovery M. Name: C8/C10 DADMAC (octyldecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Percent recovery N. Name: C10 DADMAC (didecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Percent recovery O. Name: C12 DADMAC (didodecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Percent recovery P. Name: C16 DADMAC (dihexadecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Percent recovery Q. Name: C18 DADMAC (dioctadecyldimethylammonium) Description: belongs to DADMAC class of QACs Units: Percent recovery ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: Surrogate recovery ----------------------------------------- 1. Number of variables: 2 2. Number of cases/rows: 621 3. Missing data codes: n.a. No data was collected (either standard not yet obtained, or retention time was out of range and no data was collected) 4. Variable List A. Name: C10 ATMAC d9 (decyltrimethylammonium-d9) Description: isotopically labeled surrogate standard, spiked into all samples for recovery Units: Percent recovery B. Name: C14 BAC d7 (tetradecyldimethylbenzylammonium-d7) Description: isotopically labeled surrogate standard, spiked into all samples for recovery Units: Percent recovery