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53 results

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Page 1
Influence of oil composition on the formation of fatty acid esters of 2-chloropropane-1,3-diol (2-MCPD) and 3-chloropropane-1,2-diol (3-MCPD) under conditions simulating oil refining.
Ermacora A, Hrncirik K. Ermacora A, et al. Food Chem. 2014 Oct 15;161:383-9. doi: 10.1016/j.foodchem.2014.03.130. Epub 2014 Apr 4. Food Chem. 2014. PMID: 24837966
The toxicological relevance and widespread occurrence of fatty acid esters of 2-chloropropane-1,3-diol (2-MCPD) and 3-chloropropane-1,2-diol (3-MCPD) in refined oils and fats have recently triggered an interest in the mechanism of formation and decomposition of thes …
The toxicological relevance and widespread occurrence of fatty acid esters of 2-chloropropane-1,3-diol (2-MCPD) and 3-chloropr …
Exploring borderline S(N)1-S(N)2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride.
de Andrade KN, Peixoto BP, Carneiro JWM, Fiorot RG. de Andrade KN, et al. RSC Adv. 2024 Feb 5;14(7):4692-4701. doi: 10.1039/d4ra00066h. eCollection 2024 Jan 31. RSC Adv. 2024. PMID: 38318615 Free PMC article.
Herein, we investigated the borderline mechanism of the hydrolysis of a secondary substrate, isopropyl chloride ((i)PrCl), at DFT-M06-2X/aug-cc-pVDZ level, employing explicit and explicit + implicit protocols. ...
Herein, we investigated the borderline mechanism of the hydrolysis of a secondary substrate, isopropyl chloride ((i)PrCl), at …
Quantum Chemistry Study on Cl-Initiated Reactions of 2-Chloropropane and 2-Methylpropanoyl Halogen (Cl, Br, F): Mechanism, Kinetics, and Atmospheric Implications.
Yu WY, Chi TX, Ni S, Liu XH, Meng TT, Song XM, Zhang K, Wang YC, Bai FY, Zhao Z. Yu WY, et al. J Phys Chem A. 2024 Nov 21;128(46):9972-9985. doi: 10.1021/acs.jpca.4c06130. Epub 2024 Nov 13. J Phys Chem A. 2024. PMID: 39535902
Here, we show, through a computational study employing density functional theory and coupled cluster methods, the detailed mechanism and kinetic properties of Cl-initiated degradation reactions of 2-chloropropane (2-CP, (CH(3))(2)CHCl) and 2-methylpropanoyl halide ( …
Here, we show, through a computational study employing density functional theory and coupled cluster methods, the detailed mechanism and kin …
Public Health Risks Associated with Food Process Contaminants - A Review.
Zahir A, Ge Z, Khan IA. Zahir A, et al. J Food Prot. 2025 Feb 3;88(2):100426. doi: 10.1016/j.jfp.2024.100426. Epub 2024 Dec 4. J Food Prot. 2025. PMID: 39643160 Free article. Review.
Food process contaminants can be introduced during diverse phases of food processing such as drying, heating, grilling, and fermentation, resulting in the synthesis of harmful chemicals including acrylamide (AA), advanced glycation end products (AGEs), heterocyclic aromatic amine …
Food process contaminants can be introduced during diverse phases of food processing such as drying, heating, grilling, and fermentation, re …
Mutagenic activity of halogenated propanes and propenes: effect of bromine and chlorine positioning.
Låg M, Omichinski JG, Dybing E, Nelson SD, Søderlund EJ. Låg M, et al. Chem Biol Interact. 1994 Oct;93(1):73-84. doi: 10.1016/0009-2797(94)90087-6. Chem Biol Interact. 1994. PMID: 8069951
The order of mutagenicity was as follows: 1,2,3-tribromopropane > or = 1,2-dibromo- 3-chloropropane > 1,3-dibromo-2-chloropropane > or = 1,3-dichloro-2-bromopropane >> 1-bromo-2,3-dichloropropane > 1,2,3-trichloropropane. ...
The order of mutagenicity was as follows: 1,2,3-tribromopropane > or = 1,2-dibromo- 3-chloropropane > 1,3-dibromo-2-chloropr …
(1S,2S)-1-Methylamino-1-phenyl-2-chloropropane: Route specific marker impurity of methamphetamine synthesized from ephedrine via chloroephedrine.
Ko BJ, Suh S, Suh YJ, In MK, Kim SH, Kim JH. Ko BJ, et al. Forensic Sci Int. 2012 Sep 10;221(1-3):92-7. doi: 10.1016/j.forsciint.2012.04.008. Epub 2012 May 2. Forensic Sci Int. 2012. PMID: 22554873
In this report (1S,2S)-1-methylamino-1-phenyl-2-chloropropane is identified as a route specific marker impurity from metal catalyzed hydrogenation method for the synthesis of (1R,2S)-(-)-ephedrine or (1S,2S)-(+)-pseudoephedrine via its chloro-derivative. (1S,2S)-1-M …
In this report (1S,2S)-1-methylamino-1-phenyl-2-chloropropane is identified as a route specific marker impurity from metal cat …
Cl Atom Initiated Photo-oxidation of Mono-chlorinated Propanes To Form Carbonyl Compounds: A Kinetic and Mechanistic Approach.
Kumar A, Rajakumar B. Kumar A, et al. J Phys Chem A. 2019 Jan 31;123(4):723-741. doi: 10.1021/acs.jpca.8b09132. Epub 2019 Jan 16. J Phys Chem A. 2019. PMID: 30606010
Propionaldehyde and acetone were identified to be major products in the oxidation of 1-chloropropane and 2-chloropropane, respectively. The complete product analyses were carried out using gas chromatography-mass spectrometry (GC-MS) and gas chromatography-infrared …
Propionaldehyde and acetone were identified to be major products in the oxidation of 1-chloropropane and 2-chloropropane, resp …
Development and Validation of a Sensitive GC-MS/MS Method for the Determination of Five Potential Genotoxic Impurities in Abiraterone Acetate.
Zhong Z, Chen Y, Xia H, Chen Z, Cheng Q. Zhong Z, et al. J Chromatogr Sci. 2022 Feb 16;60(2):105-110. doi: 10.1093/chromsci/bmab052. J Chromatogr Sci. 2022. PMID: 34059885
A sensitive and selective gas chromatography-tandem mass spectrometry method was developed for the identification and quantification of five potential genotoxic impurities (PGIs), i.e., chloromethane, 2-chloropropane, 2-bromopropane, 4-chloro-1-butanol and diethyl s …
A sensitive and selective gas chromatography-tandem mass spectrometry method was developed for the identification and quantification of five …
53 results