{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T03:59:09Z","timestamp":1782964749192,"version":"3.54.5"},"reference-count":138,"publisher":"Royal Society of Chemistry (RSC)","issue":"11","license":[{"start":{"date-parts":[[2025,10,3]],"date-time":"2025-10-03T00:00:00Z","timestamp":1759449600000},"content-version":"vor","delay-in-days":275,"URL":"http:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Environ. Sci.: Processes Impacts"],"abstract":"<jats:p>The partition coefficients and vapor pressures of 23 drug molecules are calculated using advanced quantum mechanical methods to better assess their behavior in environmental compartments.<\/jats:p>","DOI":"10.1039\/d5em00524h","type":"journal-article","created":{"date-parts":[[2025,10,3]],"date-time":"2025-10-03T16:20:56Z","timestamp":1759508456000},"page":"3534-3550","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Quantum chemical calculations for predicting the partitioning of drug molecules in the environment"],"prefix":"10.1039","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-9915-083X","authenticated-orcid":false,"given":"Lukas","family":"Wittmann","sequence":"first","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, 53115 Bonn, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2370-8664","authenticated-orcid":false,"given":"Tunga","family":"Salthammer","sequence":"additional","affiliation":[{"name":"Fraunhofer WKI, Department of Material Analysis and Indoor Chemistry, 38108 Braunschweig, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0869-0435","authenticated-orcid":false,"given":"Uwe","family":"Hohm","sequence":"additional","affiliation":[{"name":"Institute of Physical and Theoretical Chemistry, University of Braunschweig \u2013 Institute of Technology, 38106 Braunschweig, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2025]]},"reference":[{"key":"D5EM00524H\/cit1\/1","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1016\/j.nrl.2011.07.003","volume":"30","author":"Carod-Artal","year":"2015","journal-title":"Neurologia"},{"key":"D5EM00524H\/cit2\/1","doi-asserted-by":"crossref","DOI":"10.1002\/0470015535","volume-title":"Drug Discovery \u2013 A History","author":"Sneader","year":"2005","unstructured":"W.Sneader ,  Drug Discovery \u2013 A History ,  John Wiley & Sons Ltd ,  Chichester, UK ,  2005"},{"key":"D5EM00524H\/cit3\/1","volume-title":"Designer Drugs","author":"Gerona","year":"2024","unstructured":"R.Gerona ,  Designer Drugs ,  Elsevier Inc. ,  Amsterdam ,  2024"},{"key":"D5EM00524H\/cit4\/1","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/j.neuropharm.2017.10.016","volume":"134","author":"Armenian","year":"2018","journal-title":"Neuropharmacology"},{"key":"D5EM00524H\/cit5\/1","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1080\/24694193.2023.2230798","volume":"46","author":"Glasper","year":"2023","journal-title":"Compr. Child Adolesc. Nurs."},{"key":"D5EM00524H\/cit6\/1","doi-asserted-by":"crossref","first-page":"1338","DOI":"10.1111\/add.12570","volume":"109","author":"Ort","year":"2014","journal-title":"Addiction"},{"key":"D5EM00524H\/cit7\/1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/j.watres.2014.08.053","volume":"72","author":"Petrie","year":"2015","journal-title":"Water Res."},{"key":"D5EM00524H\/cit8\/1","doi-asserted-by":"crossref","first-page":"115495","DOI":"10.1016\/j.watres.2020.115495","volume":"172","author":"Lin","year":"2020","journal-title":"Water Res."},{"key":"D5EM00524H\/cit9\/1","doi-asserted-by":"crossref","first-page":"178859","DOI":"10.1016\/j.scitotenv.2025.178859","volume":"968","author":"de Dios-Perez","year":"2025","journal-title":"Sci. Total Environ."},{"key":"D5EM00524H\/cit10\/1","volume-title":"Environmental Organic Chemistry","author":"Schwarzenbach","year":"2017","unstructured":"R. P.Schwarzenbach ,  P. M.Gschwend  and  D. M.Imboden ,  Environmental Organic Chemistry ,  John Wiley & Sons ,  Hoboken ,  2017"},{"key":"D5EM00524H\/cit11\/1","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1016\/j.scitotenv.2015.06.027","volume":"532","author":"Mastroianni","year":"2015","journal-title":"Sci. Total Environ."},{"key":"D5EM00524H\/cit12\/1","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1016\/j.envint.2010.04.004","volume":"36","author":"Viana","year":"2010","journal-title":"Environ. Int."},{"key":"D5EM00524H\/cit13\/1","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1111\/ina.12159","volume":"25","author":"Morrison","year":"2015","journal-title":"Indoor Air"},{"key":"D5EM00524H\/cit14\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.scitotenv.2015.08.051","volume":"539","author":"Cecinato","year":"2016","journal-title":"Sci. Total Environ."},{"key":"D5EM00524H\/cit15\/1","doi-asserted-by":"crossref","first-page":"21256","DOI":"10.1007\/s11356-017-9549-5","volume":"24","author":"Cecinato","year":"2017","journal-title":"Environ. Sci. Pollut. Res."},{"key":"D5EM00524H\/cit16\/1","first-page":"760","volume":"3","author":"Askari","year":"2023","journal-title":"Environ. Sci.: Atmos."},{"key":"D5EM00524H\/cit17\/1","doi-asserted-by":"crossref","first-page":"132949","DOI":"10.1016\/j.jhazmat.2023.132949","volume":"464","author":"Salthammer","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"D5EM00524H\/cit18\/1","doi-asserted-by":"crossref","first-page":"100031","DOI":"10.1016\/j.indenv.2024.100031","volume":"1","author":"Salthammer","year":"2024","journal-title":"Indoor Environ."},{"key":"D5EM00524H\/cit19\/1","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1002\/9783527806539.ch2","volume-title":"Applied Chemoinformatics: Achievements and Future Opportunities","author":"Sippl","year":"2018","unstructured":"W.Sippl  and  D.Robaa ,  QSAR\/QSPR , in  Applied Chemoinformatics: Achievements and Future Opportunities , ed.  T. Engel  and  J. Gasteiger ,  WILEY-VCH ,  2018 ,  pp. 9\u201352"},{"key":"D5EM00524H\/cit20\/1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1002\/9783527806539.ch3","volume-title":"Applied Chemoinformatics: Achievements and Future Opportunities","author":"Tetko","year":"2018","unstructured":"I. V.Tetko ,  A.Yan  and  J.Gasteiger ,  Prediction of Physicochemical Properties of Compounds , in  Applied Chemoinformatics: Achievements and Future Opportunities , ed.  T. Engel  and  J. Gasteiger ,  Wiley-VCH ,  Weinheim ,  2018 ,  pp. 53\u201381"},{"key":"D5EM00524H\/cit21\/1","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1021\/acs.jcim.6b00625","volume":"57","author":"Zang","year":"2017","journal-title":"J. Chem. Inf. Model."},{"key":"D5EM00524H\/cit22\/1","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1186\/s13321-019-0384-1","volume":"11","author":"Mansouri","year":"2019","journal-title":"J. Cheminf."},{"key":"D5EM00524H\/cit23\/1","doi-asserted-by":"crossref","first-page":"108552","DOI":"10.1016\/j.jece.2022.108552","volume":"10","author":"Kang","year":"2022","journal-title":"J. Environ. Chem. Eng."},{"key":"D5EM00524H\/cit24\/1","first-page":"4031","volume":"409","author":"Schossler","year":"2011","journal-title":"Sci. Total Environ."},{"key":"D5EM00524H\/cit25\/1","volume-title":"Rauschgiftkriminalit\u00e4t \u2013 Bundeslagebild 2023","author":"Bundeskriminalamt","year":"2024","unstructured":"Bundeskriminalamt ,  Rauschgiftkriminalit\u00e4t \u2013 Bundeslagebild 2023 ,  Bundeskriminalamt ,  Wiesbaden ,  2024"},{"key":"D5EM00524H\/cit26\/1","volume-title":"The World Factbook \u2013 Illicit Drugs","author":"U.S Central Intelligence Agency","year":"2025","unstructured":"U.S Central Intelligence Agency ,  The World Factbook \u2013 Illicit Drugs ,  US Central Intelligence Agency \u2013 Office of Public Affairs ,  Washington D.C. ,  2025"},{"key":"D5EM00524H\/cit27\/1","volume-title":"Commonly Used Drugs Charts","author":"National Institute on Drug Abuse","year":"2023","unstructured":"National Institute on Drug Abuse ,  Commonly Used Drugs Charts ,  National Institutes of Health ,  Bethesda, MD ,  2023"},{"key":"D5EM00524H\/cit28\/1","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1186\/s13321-018-0263-1","volume":"10","author":"Mansouri","year":"2018","journal-title":"J. Cheminf."},{"key":"D5EM00524H\/cit29\/1","volume-title":"Handbook of Chemistry and Physics \u2013 102st Edition","author":"Rumble","year":"2021","unstructured":"J. R.Rumble ,  T. J.Bruno  and  M. J.Doa ,  Handbook of Chemistry and Physics \u2013 102st Edition ,  CRC Press ,  Boca Raton ,  2021"},{"key":"D5EM00524H\/cit30\/1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-6550-2","volume-title":"Solvation Thermodynamics","author":"Ben-Naim","year":"1987","unstructured":"A.Ben-Naim ,  Solvation Thermodynamics ,  Springer Science \u2013 Business Media ,  New York ,  1987"},{"key":"D5EM00524H\/cit31\/1","doi-asserted-by":"crossref","first-page":"5343","DOI":"10.1021\/jp993081y","volume":"104","author":"Vitha","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"D5EM00524H\/cit32\/1","doi-asserted-by":"crossref","first-page":"379","DOI":"10.1021\/acs.est.1c06935","volume":"56","author":"Salthammer","year":"2022","journal-title":"Environ. Sci. Technol."},{"key":"D5EM00524H\/cit33\/1","first-page":"2153","volume":"24","author":"Stahn","year":"2022","journal-title":"Environ. Sci.:Processes Impacts"},{"key":"D5EM00524H\/cit34\/1","doi-asserted-by":"crossref","first-page":"4039","DOI":"10.1021\/acs.jpca.1c00971","volume":"125","author":"Grimme","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D5EM00524H\/cit35\/1","doi-asserted-by":"crossref","DOI":"10.6028\/NBS.CIRC.514","volume-title":"Circular of the Bureau of Standards No. 514: Table of Dielectric Constants of Pure Liquids","author":"Maryott","year":"1951","unstructured":"A. A.Maryott ,  Circular of the Bureau of Standards No. 514: Table of Dielectric Constants of Pure Liquids ,  National Bureau of Standards ,  Gaithersburg, MD ,  1951"},{"key":"D5EM00524H\/cit36\/1","doi-asserted-by":"crossref","first-page":"284","DOI":"10.3390\/polym13020284","volume":"13","author":"Tang","year":"2021","journal-title":"Polymers"},{"key":"D5EM00524H\/cit37\/1","doi-asserted-by":"crossref","first-page":"084108","DOI":"10.1063\/1.5080927","volume":"150","author":"Jorge","year":"2019","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit38\/1","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1063\/1.1702241","volume":"23","author":"Redheffer","year":"1952","journal-title":"J. Appl. Phys."},{"key":"D5EM00524H\/cit39\/1","doi-asserted-by":"crossref","first-page":"6606","DOI":"10.1021\/acs.jpclett.0c01930","volume":"11","author":"Spicher","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D5EM00524H\/cit40\/1","doi-asserted-by":"crossref","first-page":"e202205735","DOI":"10.1002\/anie.202205735","volume":"61","author":"Bursch","year":"2022","journal-title":"Angew. Chem., Int. Ed."},{"key":"D5EM00524H\/cit41\/1","doi-asserted-by":"crossref","first-page":"12249","DOI":"10.1039\/D1CP05805C","volume":"24","author":"Gorges","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5EM00524H\/cit42\/1","doi-asserted-by":"crossref","first-page":"3204","DOI":"10.1021\/acs.jctc.9b00214","volume":"15","author":"Garza","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D5EM00524H\/cit43\/1","volume-title":"Solvation Energy (ST07102)","author":"IUPAC","unstructured":"IUPAC ,  Solvation Energy (ST07102) ,  https:\/\/goldbook.iupac.org\/terms\/view\/ST07102"},{"key":"D5EM00524H\/cit44\/1","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"Marenich","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"D5EM00524H\/cit45\/1","doi-asserted-by":"crossref","first-page":"e1519","DOI":"10.1002\/wcms.1519","volume":"11","author":"Herbert","year":"2021","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D5EM00524H\/cit46\/1","doi-asserted-by":"crossref","first-page":"877","DOI":"10.1021\/ct800029c","volume":"4","author":"Marenich","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"D5EM00524H\/cit47\/1","doi-asserted-by":"crossref","first-page":"1049","DOI":"10.1515\/pac-2019-0504","volume":"93","author":"Radtke","year":"2021","journal-title":"Pure Appl. Chem."},{"key":"D5EM00524H\/cit48\/1","doi-asserted-by":"crossref","first-page":"4250","DOI":"10.1021\/acs.jctc.1c00471","volume":"17","author":"Ehlert","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"D5EM00524H\/cit49\/1","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","author":"Klamt","year":"1993","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"D5EM00524H\/cit50\/1","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"Barone","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"D5EM00524H\/cit51\/1","doi-asserted-by":"crossref","first-page":"2224","DOI":"10.1021\/j100007a062","volume":"99","author":"Klamt","year":"1995","journal-title":"J. Phys. Chem."},{"key":"D5EM00524H\/cit52\/1","doi-asserted-by":"crossref","first-page":"113472","DOI":"10.1016\/j.fluid.2022.113472","volume":"560","author":"Gerlach","year":"2022","journal-title":"Fluid Phase Equilib."},{"key":"D5EM00524H\/cit53\/1","doi-asserted-by":"crossref","first-page":"2618","DOI":"10.1002\/jcc.24922","volume":"38","author":"Pracht","year":"2017","journal-title":"J. Comput. Chem."},{"key":"D5EM00524H\/cit54\/1","doi-asserted-by":"crossref","first-page":"114110","DOI":"10.1063\/5.0197592","volume":"160","author":"Pracht","year":"2024","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit55\/1","doi-asserted-by":"crossref","first-page":"15522","DOI":"10.1021\/acs.joc.1c02008","volume":"86","author":"Bohle","year":"2021","journal-title":"J. Org. Chem."},{"key":"D5EM00524H\/cit56\/1","doi-asserted-by":"crossref","first-page":"2667","DOI":"10.1021\/acs.jpca.4c08263","volume":"129","author":"Katbashev","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"D5EM00524H\/cit57\/1","first-page":"e70019","volume":"15","author":"Neese","year":"2025","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D5EM00524H\/cit58\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Cheminf."},{"key":"D5EM00524H\/cit59\/1","doi-asserted-by":"crossref","first-page":"7169","DOI":"10.1039\/C9CP06869D","volume":"22","author":"Pracht","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5EM00524H\/cit60\/1","doi-asserted-by":"crossref","first-page":"2298","DOI":"10.1039\/D4DD00208C","volume":"3","author":"van Staalduinen","year":"2024","journal-title":"Digital Discovery"},{"key":"D5EM00524H\/cit61\/1","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","volume":"15","author":"Bannwarth","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D5EM00524H\/cit62\/1","doi-asserted-by":"crossref","first-page":"064103","DOI":"10.1063\/5.0040021","volume":"154","author":"Grimme","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit63\/1","doi-asserted-by":"crossref","first-page":"8208","DOI":"10.1021\/acs.jpclett.0c02405","volume":"11","author":"Furness","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D5EM00524H\/cit64\/1","doi-asserted-by":"crossref","first-page":"9248","DOI":"10.1021\/acs.jpclett.0c03077","volume":"2020","author":"Furness","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D5EM00524H\/cit65\/1","doi-asserted-by":"crossref","first-page":"224103","DOI":"10.1063\/5.0174988","volume":"159","author":"Wittmann","year":"2023","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit66\/1","doi-asserted-by":"crossref","first-page":"154122","DOI":"10.1063\/1.5090222","volume":"150","author":"Caldeweyher","year":"2019","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit67\/1","doi-asserted-by":"crossref","first-page":"134105","DOI":"10.1063\/1.3484283","volume":"133","author":"Rappoport","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit68\/1","doi-asserted-by":"crossref","first-page":"11113","DOI":"10.1063\/1.1622924","volume":"119","author":"Peterson","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit69\/1","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"D5EM00524H\/cit70\/1","doi-asserted-by":"crossref","first-page":"554","DOI":"10.1021\/acs.jctc.6b01041","volume":"13","author":"Stoychev","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D5EM00524H\/cit71\/1","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1016\/j.chemphys.2008.10.036","volume":"356","author":"Neese","year":"2009","journal-title":"Chem. Phys."},{"key":"D5EM00524H\/cit72\/1","doi-asserted-by":"crossref","first-page":"144105","DOI":"10.1063\/1.3646921","volume":"135","author":"Izs\u00e1k","year":"2011","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit73\/1","doi-asserted-by":"crossref","first-page":"104109","DOI":"10.1063\/5.0058766","volume":"155","author":"Helmich-Paris","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit74\/1","doi-asserted-by":"crossref","first-page":"e1338","DOI":"10.1002\/wcms.1338","volume":"8","author":"Klamt","year":"2018","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D5EM00524H\/cit75\/1","doi-asserted-by":"crossref","first-page":"184107","DOI":"10.1063\/5.0004635","volume":"152","author":"Balasubramani","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D5EM00524H\/cit76\/1","doi-asserted-by":"crossref","first-page":"8800","DOI":"10.1103\/PhysRevB.33.8800","volume":"33","author":"Perdew","year":"1986","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5EM00524H\/cit77\/1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5EM00524H\/cit78\/1","doi-asserted-by":"crossref","first-page":"922","DOI":"10.1002\/jcc.26139","volume":"41","author":"Garcia-Rat\u00e9s","year":"2020","journal-title":"J. Comput. Chem."},{"key":"D5EM00524H\/cit79\/1","doi-asserted-by":"crossref","first-page":"911","DOI":"10.1080\/1062936X.2016.1253611","volume":"27","author":"Mansouri","year":"2016","journal-title":"SAR QSAR Environ. Res."},{"key":"D5EM00524H\/cit80\/1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1186\/s13321-024-00814-3","volume":"16","author":"Mansouri","year":"2024","journal-title":"J. Cheminf."},{"key":"D5EM00524H\/cit81\/1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1186\/s13321-017-0247-6","volume":"9","author":"Williams","year":"2017","journal-title":"J. Cheminf."},{"key":"D5EM00524H\/cit82\/1","volume-title":"Exploring QSAR \u2013 Hydrophobic, Electronic and Steric Constants","author":"Hansch","year":"1995","unstructured":"C.Hansch ,  A.Leo  and  D.Hoeckman ,  Exploring QSAR \u2013 Hydrophobic, Electronic and Steric Constants ,  American Chemical Society ,  Washington D.C. ,  1995"},{"key":"D5EM00524H\/cit84\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1080\/1062936X.2013.841286","volume":"25","author":"Brown","year":"2014","journal-title":"SAR QSAR Environ. Res."},{"key":"D5EM00524H\/cit85\/1","doi-asserted-by":"crossref","first-page":"10901","DOI":"10.5194\/acp-23-10901-2023","volume":"23","author":"Sander","year":"2023","journal-title":"Atmos. Chem. Phys."},{"key":"D5EM00524H\/cit86\/1","first-page":"41","volume":"7","author":"Makranczy","year":"1979","journal-title":"Hung. J. Ind. Chem."},{"key":"D5EM00524H\/cit87\/1","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1097\/00000542-197301000-00019","volume":"38","author":"Gabel","year":"1973","journal-title":"Anesthesiology"},{"key":"D5EM00524H\/cit88\/1","doi-asserted-by":"crossref","first-page":"546","DOI":"10.1021\/jm00240a002","volume":"18","author":"Hansch","year":"1975","journal-title":"J. Med. Chem."},{"key":"D5EM00524H\/cit89\/1","doi-asserted-by":"crossref","first-page":"123479","DOI":"10.1016\/j.molliq.2023.123479","volume":"392","author":"Paul","year":"2023","journal-title":"J. Mol. Liq."},{"key":"D5EM00524H\/cit90\/1","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.12768353.v2","volume-title":"ChemRxiv","author":"Amezcua","year":"2020","unstructured":"M.Amezcua ,  L.El Khoury  and  D.Mobley ,  SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations (Version 2) ,  ChemRxiv ,  2020 , preprint,  10.26434\/chemrxiv.12768353.v2"},{"key":"D5EM00524H\/cit91\/1","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1007\/s10822-014-9814-3","volume":"29","author":"Zanith","year":"2015","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D5EM00524H\/cit92\/1","doi-asserted-by":"crossref","first-page":"3785","DOI":"10.1021\/acs.jctc.5b00296","volume":"11","author":"Sure","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D5EM00524H\/cit93\/1","doi-asserted-by":"crossref","first-page":"6276","DOI":"10.1021\/acs.jpcb.5c01446","volume":"129","author":"Savoy","year":"2025","journal-title":"J. Phys. Chem. B"},{"key":"D5EM00524H\/cit94\/1","doi-asserted-by":"crossref","first-page":"4377","DOI":"10.1021\/jm960073m","volume":"39","author":"Avdeef","year":"1996","journal-title":"J. Med. Chem."},{"key":"D5EM00524H\/cit95\/1","volume-title":"Octanol-water Partition Coefficients: Fundamentals and Physical Chemistry","author":"Sangster","year":"1997","unstructured":"J.Sangster ,  Octanol-water Partition Coefficients: Fundamentals and Physical Chemistry ,  John Wiley & Sons Ltd ,  Chichester ,  1997"},{"key":"D5EM00524H\/cit96\/1","doi-asserted-by":"crossref","first-page":"1401","DOI":"10.1016\/j.chemosphere.2008.04.074","volume":"72","author":"Kah","year":"2008","journal-title":"Chemosphere"},{"key":"D5EM00524H\/cit97\/1","volume-title":"Exploring QSAR \u2013 Fundamentals and Applications in Chemistry and Biology","author":"Hansch","year":"1995","unstructured":"C.Hansch  and  A.Leo ,  Exploring QSAR \u2013 Fundamentals and Applications in Chemistry and Biology ,  American Chemical Society ,  Washington D.C. ,  1995"},{"key":"D5EM00524H\/cit98\/1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1021\/jm00211a010","volume":"20","author":"Scherrer","year":"1977","journal-title":"J. Med. Chem."},{"key":"D5EM00524H\/cit99\/1","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1021\/js960328j","volume":"86","author":"Abraham","year":"1997","journal-title":"J. Pharm. Sci."},{"key":"D5EM00524H\/cit100\/1","doi-asserted-by":"crossref","first-page":"2611","DOI":"10.1021\/ja01150a055","volume":"73","author":"Leffler","year":"1951","journal-title":"J. Am. Chem. Soc."},{"key":"D5EM00524H\/cit101\/1","doi-asserted-by":"crossref","first-page":"1601","DOI":"10.1016\/j.chemosphere.2011.05.033","volume":"84","author":"Rosa Boleda","year":"2011","journal-title":"Chemosphere"},{"key":"D5EM00524H\/cit102\/1","doi-asserted-by":"crossref","first-page":"1082","DOI":"10.1007\/s11095-013-1232-z","volume":"31","author":"Settimo","year":"2014","journal-title":"Pharm. Res."},{"key":"D5EM00524H\/cit103\/1","doi-asserted-by":"crossref","first-page":"1056","DOI":"10.1002\/jps.2600630705","volume":"63","author":"Garrett","year":"1974","journal-title":"J. Pharm. Sci."},{"key":"D5EM00524H\/cit104\/1","doi-asserted-by":"crossref","first-page":"848","DOI":"10.1111\/j.2042-7158.1956.tb12215.x","volume":"8","author":"Beckett","year":"1956","journal-title":"J. Pharm. Pharmacol."},{"key":"D5EM00524H\/cit105\/1","doi-asserted-by":"crossref","first-page":"105305","DOI":"10.1016\/j.jddst.2023.105305","volume":"92","author":"Richter","year":"2024","journal-title":"J. Drug Delivery Sci. Technol."},{"key":"D5EM00524H\/cit106\/1","doi-asserted-by":"crossref","first-page":"2289","DOI":"10.1016\/S1352-2310(97)00013-7","volume":"31","author":"Finizio","year":"1997","journal-title":"Atmos. Environ."},{"key":"D5EM00524H\/cit107\/1","doi-asserted-by":"crossref","first-page":"3609","DOI":"10.1016\/j.atmosenv.2010.06.029","volume":"44","author":"Weschler","year":"2010","journal-title":"Atmos. Environ."},{"key":"D5EM00524H\/cit108\/1","doi-asserted-by":"crossref","first-page":"2275","DOI":"10.1016\/0004-6981(87)90363-5","volume":"21","author":"Pankow","year":"1987","journal-title":"Atmos. Environ."},{"key":"D5EM00524H\/cit109\/1","doi-asserted-by":"crossref","first-page":"144555","DOI":"10.1016\/j.chemosphere.2025.144555","volume":"385","author":"Parnis","year":"2025","journal-title":"Chemosphere"},{"key":"D5EM00524H\/cit110\/1","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1016\/0304-4203(80)90024-9","volume":"8","author":"Weiss","year":"1980","journal-title":"Mar. Chem."},{"key":"D5EM00524H\/cit111\/1","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.chroma.2011.11.053","volume":"1220","author":"Stenzel","year":"2012","journal-title":"J. Chromatogr. A"},{"key":"D5EM00524H\/cit112\/1","first-page":"269","volume":"4","author":"Makranczy","year":"1976","journal-title":"Hung. J. Ind. Chem."},{"key":"D5EM00524H\/cit113\/1","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/j.tiv.2009.11.009","volume":"24","author":"Abraham","year":"2010","journal-title":"Toxicol. in Vitro"},{"key":"D5EM00524H\/cit114\/1","doi-asserted-by":"crossref","first-page":"1886","DOI":"10.1139\/v84-323","volume":"62","author":"Lawrence","year":"1984","journal-title":"Can. J. Chem."},{"key":"D5EM00524H\/cit115\/1","doi-asserted-by":"crossref","first-page":"2018","DOI":"10.1021\/je400212t","volume":"58","author":"Thornton","year":"2013","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit116\/1","first-page":"201","volume":"173","author":"Meng","year":"1997","journal-title":"NIDA Res. Monogr."},{"key":"D5EM00524H\/cit117\/1","doi-asserted-by":"crossref","first-page":"896","DOI":"10.1021\/acs.jced.5b00737","volume":"61","author":"Gobble","year":"2016","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit118\/1","doi-asserted-by":"crossref","first-page":"841","DOI":"10.1021\/je7005067","volume":"53","author":"Gupta","year":"2008","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit119\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.jct.2013.08.005","volume":"73","author":"Thornton","year":"2014","journal-title":"J. Chem. Thermodyn."},{"key":"D5EM00524H\/cit120\/1","first-page":"100107","volume":"8","author":"Okumus","year":"2023","journal-title":"Health Sci. Rev."},{"key":"D5EM00524H\/cit121\/1","doi-asserted-by":"crossref","first-page":"5074","DOI":"10.1021\/jp980017s","volume":"102","author":"Klamt","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"D5EM00524H\/cit122\/1","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1063\/1.555833","volume":"18","author":"Sangster","year":"1989","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"D5EM00524H\/cit123\/1","doi-asserted-by":"crossref","first-page":"685","DOI":"10.1021\/je970020p","volume":"42","author":"Bahadur","year":"1997","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit124\/1","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/cr60274a001","volume":"71","author":"Leo","year":"1971","journal-title":"Chem. Rev."},{"key":"D5EM00524H\/cit125\/1","doi-asserted-by":"crossref","first-page":"4793","DOI":"10.1021\/acs.jced.9b00235","volume":"64","author":"Lei","year":"2019","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit126\/1","doi-asserted-by":"crossref","first-page":"1543","DOI":"10.1016\/j.chemosphere.2004.07.046","volume":"57","author":"Sarraute","year":"2004","journal-title":"Chemosphere"},{"key":"D5EM00524H\/cit127\/1","first-page":"331","volume":"13","author":"Brodin","year":"1976","journal-title":"Acta Pharm. Suec."},{"key":"D5EM00524H\/cit128\/1","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/j.atmosenv.2015.03.032","volume":"110","author":"Parnis","year":"2015","journal-title":"Atmos. Environ."},{"key":"D5EM00524H\/cit129\/1","doi-asserted-by":"crossref","first-page":"4045","DOI":"10.1021\/je200486c","volume":"56","author":"Sistla","year":"2011","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit130\/1","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/S0378-3812(02)00322-9","volume":"206","author":"Klamt","year":"2003","journal-title":"Fluid Phase Equilib."},{"key":"D5EM00524H\/cit131\/1","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1016\/j.fluid.2010.02.002","volume":"294","author":"Diedenhofen","year":"2010","journal-title":"Fluid Phase Equilib."},{"key":"D5EM00524H\/cit132\/1","author":"Zaitsau","year":"2025","journal-title":"J. Chem. Eng. Data"},{"key":"D5EM00524H\/cit133\/1","first-page":"1045","volume":"3","author":"Baskaran","year":"2023","journal-title":"Environ. Sci.: Atmos."},{"key":"D5EM00524H\/cit134\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/s10953-022-01214-7","volume":"52","author":"Baskaran","year":"2023","journal-title":"J. Solution Chem."},{"key":"D5EM00524H\/cit135\/1","doi-asserted-by":"crossref","first-page":"759","DOI":"10.1053\/j.jvca.2004.11.039","volume":"19","author":"Thurlkill","year":"2005","journal-title":"J. Cardiothorac. Vasc. Anesth."},{"key":"D5EM00524H\/cit136\/1","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1139\/er-2015-0059","volume":"24","author":"Mackay","year":"2016","journal-title":"Environ. Rev."},{"key":"D5EM00524H\/cit137\/1","doi-asserted-by":"crossref","first-page":"1344","DOI":"10.1021\/es026019e","volume":"37","author":"Wania","year":"2003","journal-title":"Environ. Sci. Technol."},{"key":"D5EM00524H\/cit138\/1","volume-title":"Multimedia Environmental Models \u2013 the Fugacity Approach","author":"Parnis","year":"2021","unstructured":"J. M.Parnis  and  D.Mackay ,  Multimedia Environmental Models \u2013 the Fugacity Approach ,  CRC Press ,  Boca Raton, FL ,  2021"},{"key":"D5EM00524H\/cit139\/1","volume-title":"Chemistry of the Upper and Lower Atmosphere","author":"Finlayson-Pitts","year":"2000","unstructured":"B. J.Finlayson-Pitts  and  J. N.Pitts ,  Chemistry of the Upper and Lower Atmosphere ,  Academic Press ,  San Diego ,  2000"}],"container-title":["Environmental Science: Processes &amp; Impacts"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2025\/EM\/D5EM00524H","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T03:23:00Z","timestamp":1782962580000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/em\/article\/27\/11\/3534-3550\/313148"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"references-count":138,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2025,11,12]]}},"URL":"https:\/\/doi.org\/10.1039\/d5em00524h","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D5EM00524H\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5EM00524H\/v2\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5EM00524H\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5EM00524H\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5EM00524H\/v2\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5EM00524H\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5EM00524H\/v1\/review2","asserted-by":"object"}]},"ISSN":["2050-7887","2050-7895"],"issn-type":[{"value":"2050-7887","type":"print"},{"value":"2050-7895","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025]]}}}