This readme file was generated on 2026-02-19 by Polly Grundy Version history: This is version 2 of this README file Accompanies version 1 of the dataset Results_Grundy_Br-DBPs Version 2: updated 2026-02-19 to include details of published paper to which the dataset pertains GENERAL INFORMATION Title of Dataset: Results_Grundy_Br-DBPs_v1 Author Name: Polly Grundy ORCID:0000-0003-4899-6954 Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: polly.grundy@cranfield.ac.uk Author/Associate or Co-investigator Information Name: Emma Goslan ORCID:0000-0003-0367-226X Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: e.h.goslan@cranfield.ac.uk Author//Principal Investigator/Supervisor Information Name: Peter Jarvis ORCID:0000-0003-2740-6740 Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: p.jarvis@cranfield.ac.uk Author//Principal Investigator/Supervisor Information Name: Bruce Jefferson ORCID:0000-0003-4320-628X Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: b.jefferson@cranfield.ac.uk Date of data collection: 2022-11-09 to 2023-04-03 Geographic location of data collection: Environmental Analytical Facility, Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Information about funding sources that supported the collection of the data: The work was supported by UK Water Industry Research Ltd. (UKWIR) and Engineering and Physical Sciences Research Council (EPSRC) through their funding of the Water Infrastructure and Resilience (WIRe) Centre for Doctoral Training [EP/S023666/1]. SHARING/ACCESS INFORMATION Licenses/restrictions placed on the data: Creative Commons Attribution No Derivatives 4.0 International Links to publications that cite or use the data: Grundy, Polly, Peter Jarvis, John Fawell, Emma Goslan, John Haley, and Bruce Jefferson. ‘Using Model Compounds to Show How a Change in Thinking Is Required for Regulation of Brominated Haloacetic Acids in Drinking Water’. Journal of Hazardous Materials 505 (March 2026): 141496. https://doi.org/10.1016/j.jhazmat.2026.141496. Recommended citation for this dataset: Grundy, Polly; Goslan, Emma; Jarvis, Peter & Jefferson, Bruce. (2026). Using model compounds to show how a change in thinking is required for regulation of brominated haloacetic acids in drinking water - Data [Data set]. Zenodo. https://doi.org/10.57996/cran.ceres-2667 DATA & FILE OVERVIEW File List: Results_Grundy_Br-DBPs_v1 File type: .csv Description: Disinfection By-Product Formation Potential (DBPFP) was obtained for the chlorination of fifty model compounds under controlled conditions with bromide present METHODOLOGICAL INFORMATION Laboratory Conditions: Chlorination at 10:1 molar ratio chlorine:model compound 24 hours 20 degrees C pH 7 maintained by 5mM phosphate buffer Concentration of model compound and bromide varied Analytical Procedures: Trihalomethanes (THMs) analysed by GC-ECD as per US EPA method 551.1 Haloacetic Acids (HAAs) analysed by LC-MS/MS as Grundy et al., H2Open Journal 7, 272–285. https://doi.org/10.2166/h2oj.2024.008 Quality assurance: Calibration curve covering reportable range, analytical blanks, chlorination blanks, spiked samples, triplicate experiments, calibration check standards DATA-SPECIFIC INFORMATION FOR: Results_Grundy_Br-DBPs_v1 Number of variables: 50 model compounds Number of cases/rows: 63 rows 54 columns Column headings are: Model Compound Concentration Model Compound, uM Concentration Bromide, uM Results [each DBP], ug/l Results [each DBP], uM Calculated Mono/Di/Tri-brominated THM, uM Total THM, uM THMFP, uM/mM THMFP, ug/mgC THM BIF THM BSF Calculated Mono/Di/Tri-brominated HAA, uM Calculated Mono/Di/Tri-halogenated HAA, uM Total HAA, uM HAAFP, uM/mM HAAFP, ug/mgC HAA BIF HAA BSF DBPFP, uM/mM DBPFP, ug/mgC DBP CIF DBP BIF DBP BSF DBP BSF Units: ug/l, micrograms per litre uM, micro mole uM/mM, micro mole DBP per milli mole of model compound ug/mgC, microgram DBP per milligram carbon in model compound Abbreviations: BCAA, Bromochloroacetic acid; BDCAA, Bromodichloroacetic acid; BDCM, Bromodichloromethane; BIF, Bromine Incorporation Factor; Br-DBPs, Brominated DBPs; BSF, Bromine Substitution Factor; BUF, Bromine Utilisation Factor; CIF, Carbon Incorporation Factor; DBPs, Disinfection By-Products; DBAA, Dibromoacetic acid; DBCAA, Dibromochloroacetic acid; DCAA, Dichloroacetic acid; DBCM, Dibromochloromethane; DBPFP, DBP Formation Potential; DXAAs, Di-halogenated HAAs; FP, Formation Potential; HAAs, Haloacetic acids; MBAA, Monobromoacetic acid; MCAA, Monochloroacetic acid; MXAAs, Mono-halogenated HAAs; TBAA, Tribromoacetic acid; TCAA, Trichloroacetic acid; THMs, Trihalomethanes; TXAAs, Tri-halogenated HAAs;