{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,4]],"date-time":"2026-07-04T08:17:51Z","timestamp":1783153071354,"version":"3.54.6"},"reference-count":74,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100007224","name":"National Foundation for Science &amp; Technology Development","doi-asserted-by":"publisher","award":["104.06-2024.27"],"award-info":[{"award-number":["104.06-2024.27"]}],"id":[{"id":"10.13039\/100007224","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Environmental Pollution"],"published-print":{"date-parts":[[2026,8]]},"DOI":"10.1016\/j.envpol.2026.128290","type":"journal-article","created":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T06:43:38Z","timestamp":1778049818000},"page":"128290","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["OH-initiated oxidation of N-methyl-2-pyrrolidone: Kinetics, environmental fate, and implications for biological interactions"],"prefix":"10.1016","volume":"402","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5059-4247","authenticated-orcid":false,"given":"Huy D.","family":"Nguyen","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2379-888X","authenticated-orcid":false,"given":"Loc T.","family":"Nguyen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4310-2037","authenticated-orcid":false,"given":"Tam V.-T.","family":"Mai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7433-8368","authenticated-orcid":false,"given":"Tho H.","family":"Ho","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-8655-5587","authenticated-orcid":false,"given":"Thinh T.Q.","family":"Le","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4141-1642","authenticated-orcid":false,"given":"Linh H.","family":"Nguyen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3683-2787","authenticated-orcid":false,"given":"Lam K.","family":"Huynh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.envpol.2026.128290_bib1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.envpol.2026.128290_bib2","doi-asserted-by":"crossref","first-page":"2811","DOI":"10.1021\/jp110024e","article-title":"Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights","volume":"115","author":"Alecu","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.envpol.2026.128290_bib3","doi-asserted-by":"crossref","first-page":"2872","DOI":"10.1021\/ct100326h","article-title":"Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries","volume":"6","author":"Alecu","year":"2010","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.envpol.2026.128290_bib4","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1016\/S1352-2310(98)00269-6","article-title":"Atmospheric chemistry of 1-methyl-2-pyrrolidinone","volume":"33","author":"Aschmann","year":"1999","journal-title":"Atmos. Environ."},{"key":"10.1016\/j.envpol.2026.128290_bib5","doi-asserted-by":"crossref","first-page":"1743","DOI":"10.1021\/ja01288a054","article-title":"Heat capacities and entropies of organic compounds. III. Methylamine from 11.5\u00b0K. to the boiling point. Heat of vaporization and vapor pressure. The entropy from molecular data","volume":"59","author":"Aston","year":"1937","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.envpol.2026.128290_bib6","doi-asserted-by":"crossref","first-page":"379","DOI":"10.1145\/362248.362275","article-title":"Algorithm 448: number of multiply-restricted partitions","volume":"16","author":"Beyer","year":"1973","journal-title":"Commun. ACM"},{"key":"10.1016\/j.envpol.2026.128290_bib7","doi-asserted-by":"crossref","first-page":"683","DOI":"10.1007\/s00027-012-0251-x","article-title":"Methods for reactive oxygen species (ROS) detection in aqueous environments","volume":"74","author":"Burns","year":"2012","journal-title":"Aquat. Sci."},{"key":"10.1016\/j.envpol.2026.128290_bib8","first-page":"1","author":"Chase","year":"1998"},{"key":"10.1016\/j.envpol.2026.128290_bib9","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/0043-1354(83)90292-0","article-title":"The biodegradation of N-methyl-2-pyrrolidone in water by sewage bacteria","volume":"17","author":"Chow","year":"1983","journal-title":"Water Res."},{"key":"10.1016\/j.envpol.2026.128290_bib10","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1021\/i100013a002","article-title":"Applications of kinetic gas theories and multiparameter correlation for prediction of dilute gas viscosity and thermal conductivity","volume":"23","author":"Chung","year":"1984","journal-title":"Ind. Eng. Chem. Fundam."},{"key":"10.1016\/j.envpol.2026.128290_bib11","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1016\/0095-8522(49)90023-9","article-title":"Diffusion-controlled reaction rates","volume":"4","author":"Collins","year":"1949","journal-title":"J. Colloid Sci."},{"key":"10.1016\/j.envpol.2026.128290_bib12","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1090\/S0025-5718-1965-0178586-1","article-title":"An algorithm for the machine calculation of complex fourier series","volume":"19","author":"Cooley","year":"1965","journal-title":"Math. Comput."},{"key":"10.1016\/j.envpol.2026.128290_bib38","series-title":"CODATA Key Values for Thermodynamics","author":"Cox","year":"1984"},{"key":"10.1016\/j.envpol.2026.128290_bib13","doi-asserted-by":"crossref","DOI":"10.1063\/1.2436888","article-title":"Gaussian-4 theory","volume":"126","author":"Curtiss","year":"2007","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib14","doi-asserted-by":"crossref","first-page":"2304","DOI":"10.1021\/acsearthspacechem.5c00118","article-title":"Atmospheric oxidation of N-Methyl succinimide initiated by OH radicals: a theoretical study","volume":"9","author":"Dang","year":"2025","journal-title":"ACS Earth Space Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib15","doi-asserted-by":"crossref","DOI":"10.1071\/CH9811423","article-title":"Pulse radiolysis of aqueous solutions of N-Vinylpyrrolidin-2-one and Poly(N-vinylpyrrolidin-2-one)","volume":"34","author":"Davis","year":"1981","journal-title":"Aust. J. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib16","doi-asserted-by":"crossref","first-page":"5722","DOI":"10.1021\/jacs.6b02682","article-title":"Interaction entropy: a new paradigm for highly efficient and reliable computation of protein-ligand binding free energy","volume":"138","author":"Duan","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.envpol.2026.128290_bib17","doi-asserted-by":"crossref","first-page":"1231","DOI":"10.1039\/C7CP06340G","article-title":"Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions","volume":"20","author":"Duong","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib18","doi-asserted-by":"crossref","first-page":"564","DOI":"10.1002\/kin.20930","article-title":"Multi-species multi-channel (MSMC): an Ab initio-based parallel thermodynamic and kinetic code for complex chemical systems","volume":"47","author":"Duong","year":"2015","journal-title":"Int. J. Chem. Kinet."},{"key":"10.1016\/j.envpol.2026.128290_bib19","doi-asserted-by":"crossref","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","article-title":"AutoDock vina 1.2.0: new docking methods, expanded force field, and python bindings","volume":"61","author":"Eberhardt","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.envpol.2026.128290_bib20","doi-asserted-by":"crossref","first-page":"1303","DOI":"10.1103\/PhysRev.35.1303","article-title":"The penetration of a potential barrier by electrons","volume":"35","author":"Eckart","year":"1930","journal-title":"Phys. Rev."},{"key":"10.1016\/j.envpol.2026.128290_bib21","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1016\/j.cell.2012.02.013","article-title":"Histone recognition and large-scale structural analysis of the human bromodomain family","volume":"149","author":"Filippakopoulos","year":"2012","journal-title":"Cell"},{"key":"10.1016\/j.envpol.2026.128290_bib22","series-title":"Gaussian 09, Revision A.1","author":"Frisch","year":"2009"},{"key":"10.1016\/j.envpol.2026.128290_bib23","doi-asserted-by":"crossref","first-page":"194103","DOI":"10.1063\/1.1899603","article-title":"Long-range transition state theory","volume":"122","author":"Georgievskii","year":"2005","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib24","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1016\/0021-9991(76)90041-3","article-title":"A general method for numerically simulating the stochastic time evolution of coupled chemical reactions","volume":"22","author":"Gillespie","year":"1976","journal-title":"J. Comput. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib25","doi-asserted-by":"crossref","first-page":"170901","DOI":"10.1063\/1.4801941","article-title":"Perspective: stochastic algorithms for chemical kinetics","volume":"138","author":"Gillespie","year":"2013","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib28","doi-asserted-by":"crossref","first-page":"13051","DOI":"10.1021\/cr500310b","article-title":"Environmental implications of hydroxyl radicals (\u2217OH)","volume":"115","author":"Gligorovski","year":"2015","journal-title":"Chem. Rev."},{"key":"10.1016\/j.envpol.2026.128290_bib29","doi-asserted-by":"crossref","first-page":"2154","DOI":"10.1063\/1.456010","article-title":"An improved algorithm for reaction path following","volume":"90","author":"Gonzalez","year":"1989","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib30","doi-asserted-by":"crossref","first-page":"5523","DOI":"10.1021\/j100377a021","article-title":"Reaction path following in mass-weighted internal coordinates","volume":"94","author":"Gonzalez","year":"1990","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib31","series-title":"Extended Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion with Updates from Active Thermochemical Tables","author":"Goos","year":"2010"},{"key":"10.1016\/j.envpol.2026.128290_bib32","article-title":"2-Pyrrolidone","volume":"1\u20137","author":"Harreus","year":"2011","journal-title":"Ullmann's Encycl. Ind. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib33","doi-asserted-by":"crossref","first-page":"6709","DOI":"10.1063\/1.444670","article-title":"Collisional deactivation of vibrationally highly excited polyatomic molecules. II. Direct observations for excited toluene","volume":"78","author":"Hippler","year":"1983","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib34","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0022-2852(79)90019-5","article-title":"A precise solution of the rotation bending schr\u00f6dinger equation for a triatomic molecule with application to the water molecule","volume":"74","author":"Hoy","year":"1979","journal-title":"J. Mol. Spectrosc."},{"key":"10.1016\/j.envpol.2026.128290_bib35","series-title":"Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules","author":"Huber","year":"1979"},{"key":"10.1016\/j.envpol.2026.128290_bib36","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1186\/s13148-023-01427-7","article-title":"A phase 1 clinical trial of the repurposable acetyllysine mimetic, n-methyl-2-pyrrolidone (NMP), in relapsed or refractory multiple myeloma","volume":"15","author":"Jake","year":"2023","journal-title":"Clin. Epigenet."},{"key":"10.1016\/j.envpol.2026.128290_bib37","doi-asserted-by":"crossref","first-page":"9734","DOI":"10.1063\/1.464352","article-title":"Open-shell coupled-cluster theory","volume":"98","author":"Jayatilaka","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib39","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: a web-based graphical user interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib40","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1007\/s00420-003-0438-5","article-title":"Human experimental exposure to N-methyl-2-pyrrolidone (NMP): toxicokinetics of NMP, 5-hydroxy- N-methyl-2-pyrrolidone, N-methylsuccinimide and 2-hydroxy- N-methylsuccinimide (2-HMSI), and biological monitoring using 2-HMSI as a biomarker","volume":"76","author":"Jonsson","year":"2003","journal-title":"Int. Arch. Occup. Environ. Health"},{"key":"10.1016\/j.envpol.2026.128290_bib41","first-page":"524","article-title":"Review of pharmaceutical applications of N-methyl-2-pyrrolidone","volume":"13","author":"Jouyban","year":"2010","journal-title":"J. Pharm. Pharmaceut. Sci."},{"key":"10.1016\/j.envpol.2026.128290_bib42","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2022.128807","article-title":"Enhanced photo-degradation of N-methyl-2-pyrrolidone (NMP): influence of matrix components, kinetic study and artificial neural network modelling","volume":"434","author":"Kumar","year":"2022","journal-title":"J. Hazard Mater."},{"key":"10.1016\/j.envpol.2026.128290_bib43","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/j.comptc.2016.12.011","article-title":"Algorithm for auto-generation of hindered internal rotation parameters for complex chemical systems","volume":"1100","author":"Le","year":"2017","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib44","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1016\/j.chemolab.2017.11.006","article-title":"Identification of hindered internal rotational mode for complex chemical species: a data mining approach with multivariate logistic regression model","volume":"172","author":"Le","year":"2018","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"10.1016\/j.envpol.2026.128290_bib45","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1002\/qua.560360824","article-title":"A diagnostic for determining the quality of single-reference electron correlation methods","volume":"36","author":"Lee","year":"2009","journal-title":"Int. J. Quant. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib46","first-page":"395","article-title":"Recherches theoriques et experimentales sur les chaleurs de combustion et de formation des composes organiques","volume":"12","author":"Lemoult","year":"1907","journal-title":"Ann. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib47","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1016\/j.chemosphere.2018.03.034","article-title":"Kinetics and mechanism of OH-initiated atmospheric oxidation of organophosphorus plasticizers: a computational study on tri-p-cresyl phosphate","volume":"201","author":"Li","year":"2018","journal-title":"Chemosphere"},{"issue":"21","key":"10.1016\/j.envpol.2026.128290_bib49","first-page":"8445","article-title":"Comment on \"Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications\" by Safaei et al","volume":"2019","author":"Mai","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib50","doi-asserted-by":"crossref","first-page":"23733","DOI":"10.1039\/C9CP04585F","article-title":"Ab initio dynamics of hydrogen abstraction from N2H4 by OH radicals: an RRKM-Based master equation study","volume":"21","author":"Mai","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib51","doi-asserted-by":"crossref","first-page":"1495","DOI":"10.1007\/s11224-014-0426-2","article-title":"Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction","volume":"25","author":"Mai","year":"2014","journal-title":"Struct. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib52","doi-asserted-by":"crossref","first-page":"25740","DOI":"10.1039\/D0CP04314A","article-title":"Detailed kinetics of hydrogen abstraction from trans-Decalin by OH radicals: the role of hindered internal rotation treatment","volume":"22","author":"Mai","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib53","series-title":"Comment on \u201cAtmospheric Chemistry of Oxazole: the Mechanism and Kinetic Studies on Oxidation Reaction Initiated by OH Radicals\u201d","author":"Mai","year":"2021"},{"key":"10.1016\/j.envpol.2026.128290_bib56","doi-asserted-by":"crossref","DOI":"10.1016\/j.cplett.2019.137020","article-title":"Atmospheric chemistry of the reaction between propylene carbonate and OH radical: an ab initio RRKM-based master equation study","volume":"739","author":"Mai","year":"2020","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.envpol.2026.128290_bib57","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","article-title":"Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions","volume":"113","author":"Marenich","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.envpol.2026.128290_bib58","doi-asserted-by":"crossref","first-page":"2822","DOI":"10.1063\/1.477924","article-title":"A complete basis set model chemistry. VI. Use of density functional geometries and frequencies","volume":"110","author":"Montgomery-Jr","year":"1999","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib59","doi-asserted-by":"crossref","DOI":"10.1016\/j.atmosenv.2024.120342","article-title":"Ab initio kinetics of OH-initiated oxidation of naphthalene: a comprehensive revisited study","volume":"322","author":"Nguyen","year":"2024","journal-title":"Atmos. Environ."},{"key":"10.1016\/j.envpol.2026.128290_bib60","series-title":"Free Patents Online, Ed. C07D 207\/267 Ed. U.S.","article-title":"Preparation of N-METHYL-2-PYRROLIDONE (NMP)","author":"Ohlbach","year":"2002"},{"key":"10.1016\/j.envpol.2026.128290_bib61","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1016\/j.jphotochem.2006.09.006","article-title":"Development of a new on-line mass spectrometer to study the reactivity of soluble organic compounds in the aqueous phase under tropospheric conditions: application to OH-oxidation of N-methylpyrrolidone","volume":"187","author":"Poulain","year":"2007","journal-title":"J. Photochem. Photobiol. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib62","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1126\/science.269.5221.187","article-title":"Atmospheric trends and lifetime of CH3CCI3 and global OH concentrations","volume":"269","author":"Prinn","year":"1995","journal-title":"Science"},{"key":"10.1016\/j.envpol.2026.128290_bib63","doi-asserted-by":"crossref","first-page":"1910","DOI":"10.1063\/1.443164","article-title":"A full coupled\u2010cluster singles and doubles model: the inclusion of disconnected triples","volume":"76","author":"Purvis","year":"1982","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib64","doi-asserted-by":"crossref","first-page":"13452","DOI":"10.1021\/j100036a020","article-title":"Fitting of pressure-dependent kinetic rate data by master equation\/inverse laplace transform analysis","volume":"99","author":"Robertson","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib65","doi-asserted-by":"crossref","first-page":"2642","DOI":"10.1016\/j.combustflame.2013.07.005","article-title":"A comparative ab initio study of hydrogen abstraction from n-propyl benzene","volume":"160","author":"Robinson","year":"2013","journal-title":"Combust. Flame"},{"key":"10.1016\/j.envpol.2026.128290_bib66","doi-asserted-by":"crossref","first-page":"7382","DOI":"10.1063\/1.455269","article-title":"An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations","volume":"89","author":"Scuseria","year":"1988","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib67","doi-asserted-by":"crossref","first-page":"3700","DOI":"10.1063\/1.455827","article-title":"Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?","volume":"90","author":"Scuseria","year":"1989","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib68","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/j.cplett.2017.11.034","article-title":"Hydrogen abstraction from CH3NH2, (CH3)2NH, and (CH3)3N by H\u022e2 radicals: a theoretical study","volume":"691","author":"Shi","year":"2018","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.envpol.2026.128290_bib69","doi-asserted-by":"crossref","first-page":"1009","DOI":"10.1016\/j.celrep.2014.04.008","article-title":"The drug vehicle and solvent N-methylpyrrolidone is an immunomodulator and antimyeloma compound","volume":"7","author":"Shortt","year":"2014","journal-title":"Cell Rep."},{"key":"10.1016\/j.envpol.2026.128290_bib70","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1007\/s10874-006-9017-y","article-title":"A study of the reaction of OH radicals with N-Methyl Pyrrolidinone,N-Methyl succinimide and N-Formyl pyrrolidinone","volume":"54","author":"Solignac","year":"2006","journal-title":"J. Atmos. Chem."},{"key":"10.1016\/j.envpol.2026.128290_bib71","series-title":"Determination of Some Pure Compound ideal-gas Enthalpies of Formation","author":"Steele","year":"1989"},{"key":"10.1016\/j.envpol.2026.128290_bib72","series-title":"Determination of ideal-gas Enthalpies of Formation for Key Compounds","author":"Steele","year":"1991"},{"key":"10.1016\/j.envpol.2026.128290_bib73","doi-asserted-by":"crossref","first-page":"6281","DOI":"10.1021\/acs.jctc.1c00645","article-title":"gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS","volume":"17","author":"Valdes-Tresanco","year":"2021","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.envpol.2026.128290_bib74","doi-asserted-by":"crossref","first-page":"1764","DOI":"10.1039\/b809850f","article-title":"The calculation of thermodynamic properties of molecules","volume":"39","author":"van Speybroeck","year":"2010","journal-title":"Chem. Soc. Rev."},{"key":"10.1016\/j.envpol.2026.128290_bib75","doi-asserted-by":"crossref","first-page":"26190","DOI":"10.1039\/C8CP04114H","article-title":"Pressure-dependent kinetics of methyl formate reactions with OH at combustion, atmospheric and interstellar temperatures","volume":"20","author":"Wu","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib76","doi-asserted-by":"crossref","first-page":"14757","DOI":"10.1021\/acs.energyfuels.0c02308","article-title":"Kinetic study on the isomerization and decomposition of the alkenyl radicals of 2,4,4-Trimethyl-1-pentene","volume":"34","author":"Yin","year":"2020","journal-title":"Energy Fuel."},{"key":"10.1016\/j.envpol.2026.128290_bib77","doi-asserted-by":"crossref","first-page":"11040","DOI":"10.1039\/b915707g","article-title":"The reaction between propene and hydroxyl","volume":"11","author":"Zador","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.envpol.2026.128290_bib78","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2007","journal-title":"Theor. Chem. Acc."},{"key":"10.1016\/j.envpol.2026.128290_bib79","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1021\/ar700111a","article-title":"Density functionals with broad applicability in chemistry","volume":"41","author":"Zhao","year":"2008","journal-title":"Acc. Chem. Res."}],"container-title":["Environmental Pollution"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0269749126006603?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0269749126006603?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,7,4]],"date-time":"2026-07-04T07:43:03Z","timestamp":1783150983000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0269749126006603"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8]]},"references-count":74,"alternative-id":["S0269749126006603"],"URL":"https:\/\/doi.org\/10.1016\/j.envpol.2026.128290","relation":{},"ISSN":["0269-7491"],"issn-type":[{"value":"0269-7491","type":"print"}],"subject":[],"published":{"date-parts":[[2026,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"OH-initiated oxidation of N-methyl-2-pyrrolidone: Kinetics, environmental fate, and implications for biological interactions","name":"articletitle","label":"Article Title"},{"value":"Environmental Pollution","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.envpol.2026.128290","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"128290"}}