319
Views
5
CrossRef citations to date
0
Altmetric
Original Articles

Predicting total organic halide formation from drinking water chlorination using quantitative structure–property relationships

&
Pages 667-680 | Received 22 Mar 2011, Accepted 04 Jul 2011, Published online: 18 Oct 2011

References

  • Galal-Gorchev , H . 1996 . Chlorine in water disinfection . Pure Appl. Chem. , 68 : 1731 – 1735 .
  • Chaidou , C , Georgakilas , VI , Stalikas , C , Saraçi , M and Lahaniatis , ES . 1999 . Formation of chloroform by aqueous chlorination of organic compounds . Chemosphere , 39 : 587 – 594 .
  • L. Snowden-Swan, J. Piatt and A. Lesperance, Disinfection Technologies for Potable Water and Wastewater Treatment: Alternatives to Chlorine US, US Dept. of Energy, Washington, DC, 1998
  • American Chemistry Council, The Benefits of Chlorine Chemistry in Water Treatment, 2008, pp. 1–13
  • Armstrong , GL , Conn , LA and Pinner , RW . 1999 . Trends in infectious disease mortality in the United States during the 20th century . J. Am. Med. Assoc. , 281 : 61 – 66 .
  • CDC (Center for Disease Control and Prevention) . 1999 . Achievements in public health, 1900–1999: Control of infectious diseases . Morbid. Mortal. Wkly Rep. , 48 : 621 – 629 .
  • Bellar , TL , Lichtenberg , JJ and Kroner , RC . 1974 . The occurrence of organohalides in chlorinated drinking waters . J. Am. Water Works Assoc. , 66 : 703 – 706 .
  • Rook , JJ . 1974 . Formation of haloforms during chlorination of natural waters . Water Treat. Exam. , 23 : 234 – 243 .
  • IPCS (International Program for Chemical Safety), Disinfectants and Disinfectant Byproducts, Environmental Health Criteria 216, WHO, Geneva, 2000
  • Crittenden , JC , Trussell , RR , Hand , DW , Howe , KJ and Tchobanoglous , G . 2005 . Water treatment: Principles and Design, , 2nd , New York : John Wiley & Sons Inc. .
  • Krasner , SK , Weinberg , HS , Richardson , SD , Pastor , SJ , Chinn , R , Sclimenti , MJ , Onstad , GD and Thruston Jr , AD . 2006 . Occurrence of a new generation of disinfection byproducts . Environ. Sci. Technol. , 40 : 7175 – 7185 .
  • Onstad , GD , Weinberg , HS and Stuart , WK . 2008 . Occurrence of halogenated furanones in U.S drinking waters . Environ. Sci. Technol. , 42 : 3341 – 3348 .
  • A.A. Stevens, R.C. Dressman, R.K. Sorrell, and H.J. Brass, TOX (Total Organic Halogen) is the Non-specific Parameter of the Future? Municipal Environmental Research Laboratory, US Environmental Protection Agency, Cincinnati, OH, 1984
  • D. Reckhow, G. Hua, J. Kim, P. Hatcher, S. Caccamise, and R. Sachdeva, Characterization of total organic halogen produced during disinfection processes, AWWA Research Foundation Report 91176, Colorado, 2008
  • Korshin , GV , Li , C-W and Benjamin , MM . 1997 . The decrease of UV absorbance as an indicator of TOX formation . Water Res. , 31 : 946 – 949 .
  • Li , C , Benjamin , MM and Korshin , GV . 2002 . The relationship between TOX formation and spectral changes accompanying chlorination of pre-concentrated or fractionated NOM . Water Res. , 36 : 3265 – 3272 .
  • Weishaar , JL , Aiken , GR , Bergamaschi , BA , Fram , MS , Fujii , R and Kenneth , M . 2003 . Evaluation of specific ultraviolet absorbance as an indicator of the chemical composition and reactivity of dissolved organic carbon . Environ. Sci. Technol. , 37 : 4702 – 4708 .
  • Jung , C-W. and Son , H-J. 2008 . The relationship between disinfection by-products formation and characteristics of natural organic matter in raw water . Korean J. Chem. Eng. , 25 : 714 – 720 .
  • USEPA (US Environmental Protection Agency), National Primary Drinking Water Regulations: Stage 2 Disinfection and disinfection byproducts: Final Rule, 2006
  • Yang , X , Shang , C , Lee , W , Westerhoff , P and Fan , C . 2008 . Correlations between organic matter properties and DBP formation during chloramination . Water Res. , 42 : 2329 – 2339 .
  • L.S. Clesceri, A.E. Greenberg, and A.D. Eaton (eds), Standard Methods for the Examination of Water and Wastewater, 20th ed., APHA, Washington, DC, 1998
  • Ates , N , Kitis , M and Yetis , U . 2007 . Formation of chlorination by-products in waters with low SUVA-correlations with SUVA and differential UV spectroscopy . Water Res. , 41 : 4139 – 4148 .
  • Reckhow , DA , Rees , PL , Nusslein , K , Makdissy , G and Devine , G . 2007 . Long-term Variability of BDOM and NOM as Precursors in Watershed Sources , Denver, Colorado : American Water Works Association .
  • Chow , AT , Dahlgren , RA , Zhang , Q and Wong , PK . 2008 . Relationships between specific ultraviolet absorbance and trihalomethane precursors of different carbon sources . J. Water Supply: Res. T. , 57 : 471 – 480 .
  • Wei , Q , Feng , C , Wang , D , Shi , BY , Zhang , LT , Wei , Q and Tang , HX . 2008 . Seasonal variations of chemical and physical characteristics of dissolved organic matter and trihalomethane precursors in a reservoir: A case study . J. Hazard. Mater. , 150 : 257 – 264 .
  • Cabaniss , SE . 2009 . Forward modeling of metal complexation by NOM: I. A priori prediction of conditional constants and speciation . Environ. Sci. Technol. , 43 : 2838 – 2844 .
  • Luilo , GB and Cabaniss , SE . 2010 . Quantitative structure–property relationship (QSPR) for predicting chlorine demand by small organic molecules . Environ. Sci. Technol. , 44 : 2503 – 2508 .
  • G.B. Luilo and S.E. Cabaniss, QSPR for predicting chloroform formation in drinking water disinfection, SAR QSAR Environ. Res. 22 (2011), pp. 489–504
  • Katritzky , AR and Lobanov , VS . 1995 . QSPR: The correlation and quantitative prediction of chemical and physical properties from structure . Chem. Soc. Rev. , 24 : 279 – 287 .
  • Karelson , M , Lobanov , VS and Katritzky , AR . 1996 . Quantum-chemical descriptors in QSPR/QSAR . Chem. Rev. , 96 : 1027 – 1044 .
  • Cabaniss , SE , Madey , G , Leff , L , Maurice , PA and Wetzel , R . 2005 . A stochastic model for the synthesis and degradation of natural organic matter. Part I. Data structures and reaction kinetics . Biogeochemistry , 76 : 319 – 347 .
  • Cabaniss , SE , Madey , G , Leff , L , Maurice , PA and Wetzel , R . 2007 . A stochastic model for the synthesis and degradation of natural organic matter part II: Molecular property distributions . Biogeochemistry , 86 : 269 – 286 .
  • Hureiki , L , Croué , J-P. and Legube , B . 1994 . Chlorination studies of free and combined amino acids . Water Res. , 28 : 2521 – 2531 .
  • R.J. Bull, D.A. Reckhow, V. Rotello, O.M. Bull, and J. Kim, Use of Toxicological and Chemical Models to Prioritize DBP Research, AWWA Research Foundation, Denver, Colorado, 2006
  • Dickenson , ER , Summers , RS , Croué , J-P. and Gallard , H . 2008 . Haloacetic acid and trihalomethane formation from the chlorination and bromination of aliphatic β-dicarbonyl acid model compounds . Environ. Sci. Technol. , 42 : 3226 – 3233 .
  • Minitab Inc., Graphical Data: Meet Minitab 15, 2008, pp. 2-1–2-13, http://www.minitab.com
  • Tabachnick , BG and Fidell , LS . 1996 . Using Multivariate Statistics, , 2nd , New York : Harper & Row .
  • Tabachnick , BG and Fidell , LS . 2007 . Using Multivariate Statistics, , 5th , Boston , MA : Allyn & Bacon .
  • Eriksson , L , Jaworska , J , Worth , AP , Cronin , MTD , McDowell , RM and Gramatica , P . 2003 . Methods for reliability, uncertainty assessment, and applicability evaluations of classification and regression based QSARs . Environ. Health Perspect. , 111 : 1361 – 1375 .
  • Golbraikh , A and Tropsha , A . 2002 . Beware of q2! . J. Mol. Graph. Model. , 20 : 269 – 276 .
  • Tropsha , A , Gramatica , P and Gombar , V . 2003 . The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models . QSAR Combin. Sci. , 22 : 69 – 77 .
  • Freund , RJ , Wilson , WJ and Sa , P . 2006 . Regression Analysis: Statistical Modeling of a Response Variable, , 2nd , Burlington , MA : Academic Press .
  • Field , AP . 2009 . Discovering Statistics Using SPSS, , 3rd , London : Sage Publications Ltd .
  • Belsley , DA , Kuh , H and Welsch , RE . 1980 . Regression Diagnostics. Identifying Influential Data and Sources of Collinearity , Hoboken , NJ : Wiley Interscience .
  • Gramatica , P . 2007 . Principles of QSAR models validation: Internal and external . QSAR Comb. Sci. , 26 : 694 – 701 .
  • Rousseeuw , PJ and van Zomeren , BC . 1990 . Unmasking multivariate outliers and leverage points . J. Am. Stat. Assoc. , 85 : 633 – 639 .
  • Papa , E , Villa , F and Gramatica , P . 2005 . Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (Fathead Minnow) . J. Chem. Inf. Model. , 45 : 1256 – 1266 .
  • Pan , Y , Jiang , J , Wang , R , Cao , H and Cui , Y . 2009 . A novel QSPR for prediction of lower flammability limits of organic compounds based on vector machine . J. Hazard. Mater. , 168 : 962 – 969 .
  • Arnold , WA , Bolotin , J , von Gunten , U and Hofstetter , TB . 2008 . Evaluation of functional groups responsible for chloroform formation during water chlorination using compound specific isotope analysis . Environ. Sci. Technol. , 42 : 7778 – 7785 .
  • Yonge , DR , Kelnath , TM , Poznanska , K and Jiang , ZP . 1985 . Single-solute irreversible adsorption on granular activated carbon . Environ. Sci. Technol. , 79 : 690 – 894 .
  • Snoeyink , VL , Weber Jr , WJ and Mark Jr , HB . 1969 . Sorption of phenol and nitrophenol by active carbon . Environ. Sci. Technol. , 3 : 918 – 926 .
  • Grant , TM and King , CJ . 1990 . Mechanism of irreversible adsorption of phenolic compounds by activated carbons . Ind. Eng. Chem. Res. , 29 : 264 – 271 .
  • Urano , K , Yamamoto , E , Tonegawa , M and Fujie , K . 1991 . Adsorption of chlorinated organic compounds on activated carbon from water . Water Res. , 25 : 1459 – 1464 .
  • Garcia-Araya , JF , Beltran , FJ , Alvarez , P and Masa , FJ . 2003 . Activated carbon adsorption of some phenolic compounds present in agroindustrial wastewater . Adsorption , 9 : 107 – 115 .
  • Dąbrowski , A , Podkościelny , P , Hubicki , Z and Barczak , M . 2005 . Adsorption of phenolic compounds by activated carbon-a critical review . Chemosphere , 58 : 1049 – 1070 .
  • Chu , WH , Gao , N-Y. , Deng , Y and Dong , B-Z. 2009 . Formation of chloroform during chlorination of alanine in drinking water . Chemosphere , 77 : 1346 – 1351 .
  • E.M. Perdue and J.D. Ritchie, Dissolved organic matter in freshwater, in Surface and Groundwater, Weathering, and Soils. Vol. 5. J.I. Drever, ed., Elsevier Inc., San Diego, CA, 2005, pp. 273–318
  • Bond , T , Henriet , O , Goslan , E.H , Parsons , S and Jefferson , B . 2009 . Disinfection byproduct formation and fractionation behavior of natural organic matter surrogates . Environ. Sci. Technol. , 43 : 5982 – 5989 .
  • Leenheer , JA , Brown , GK , MacCarthy , P and Cabaniss , SE . 1998 . Models of metal binding structures in fulvic acid from the Suwannee River, Georgia . Environ. Sci. Technol. , 32 : 2410 – 2416 .
  • Singer , PC . 1999 . Humic substances as precursors for potentially harmful disinfection byproducts . Water Sci. Technol. , 40 : 25 – 30 .
  • J.G. Douglas, H.K. Meznarich, J.R. Olsen, G.A. Ross, and M. Stauffer, Investigation of the Total Organic Halogen Analytical Method at the Waste Sampling and Characterization Facility, prepared for the US Department of Energy Assistant Secretary for Environmental Management, EDC #: HNF-EDC-08-39196, 2008
  • Devillers , J , Devillers , H , Decourtye , A and Aupinel , P . 2010 . Internet resources for agent-based modeling . SAR QSAR Environ. Res. , 21 : 337 – 350 .
  • Cabaniss , SE , Maurice , PA and Madey , G . 2007 . A stochastic model for the synthesis and degradation of natural organic matter. Part III: Modeling Cu(II) complexation . Appl. Geochem. , 22 : 1646 – 1658 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.