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Xenobiotica
the fate of foreign compounds in biological systems
Volume 25, 1995 - Issue 12
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Research Article

Prediction of urinary sulphate and glucuronide conjugate excretion for substituted phenols in the rat using quantitative structure-metabolism relationships

E. Holmes Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London, WC1H 0PP, UK
,
B. C. Sweatman Department of Physical Sciences, Wellcome Research Laboratories, Langley Court, Beckenham, BR3 3BS, UK
,
M. E. Bollard Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London, WC1H 0PP, UK
,
C. A. Blackledge Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London, WC1H 0PP, UK
,
C. R. Beddell Department of Physical Sciences, Wellcome Research Laboratories, Langley Court, Beckenham, BR3 3BS, UK
,
I. D. Wilson Department of Safety of Medicines, Zeneca Pharmaceuticals, Mereside, Alderley Park, Macclesfield, SK10 4TG, UK
,
J. C. Lindon Department of Physical Sciences, Wellcome Research Laboratories, Langley Court, Beckenham, BR3 3BS, UK
&
J. K. Nicholson Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London, WC1H 0PP, UK
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Pages 1269-1281 | Received 02 Jun 1995, Published online: 22 Sep 2008

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Toby J. Athersuch, Ian D. Wilson, Hector C. Keun & John C. Lindon. (2013) Development of quantitative structure-metabolism (QSMR) relationships for substituted anilines based on computational chemistry. Xenobiotica 43:9, pages 792-802.
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G. B. Scarfe, I. D. Wilson, M. A. Warne, E. Holmes, J. K. Nicholson & J. C. Lindon. (2002) Structure-metabolism relationships of substituted anilines: prediction of N-acetylation and N-oxanilic acid formation using computational chemistry. Xenobiotica 32:4, pages 267-277.
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G. B. SCARFE. (1999) Quantitative studies on the urinary metabolic fate of 2-chloro-4-trifluoromethylaniline in the rat using 19F-NMR spectroscopy and directly coupled HPLCNMR-MS. Xenobiotica 29:1, pages 77-91.
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B. C. CUPID. (1999) Quantitative structure-metabolism relationships (QSMR) using computational chemistry: pattern recognition analysis and statistical prediction of phase II conjugation reactions of substituted benzoic acids in the rat. Xenobiotica 29:1, pages 27-42.
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M. E. Bollard, E. Holmes, C. A. Blackledge, J. C. Lindon, I. D. Wilson & J. K. Nicholson. (1996) 1H and 19F-nmr spectroscopic studies on the metabolism and urinary excretion of mono- and disubstituted phenols in the rat. Xenobiotica 26:3, pages 255-273.
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Articles from other publishers (14)

Anju Sharma & Rajnish Kumar. (2018) Prediction of Elimination of Compounds Using Artificial Intelligence Techniques. Prediction of Elimination of Compounds Using Artificial Intelligence Techniques.
Berit Packert Jensen, Christopher J. Smith, Christopher J. Bailey, Colin Rodgers, Ian D. Wilson & Jeremy K. Nicholson. (2005) Investigation of the metabolic fate of 2-, 3- and 4-bromobenzoic acids in bile-duct-cannulated rats by inductively coupled plasma mass spectrometry and high-performance liquid chromatography/inductively coupled plasma mass spectrometry/electrospray mass spectrometry. Rapid Communications in Mass Spectrometry 19:4, pages 519-524.
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Konstantin V. Balakin, Sean Ekins, Andrey Bugrim, Yan A. Ivanenkov, Dmitry Korolev, Yuri V. Nikolsky, Andrey A. Ivashchenko, Nikolay P. Savchuk & Tatiana Nikolskaya. (2004) QUANTITATIVE STRUCTURE-METABOLISM RELATIONSHIP MODELING OF METABOLIC N -DEALKYLATION REACTION RATES . Drug Metabolism and Disposition 32:10, pages 1111-1120.
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P.A Smith, M.J Sorich, L.S.C Low, R.A McKinnon & J.O Miners. (2004) Towards integrated ADME prediction: past, present and future directions for modelling metabolism by UDP-glucuronosyltransferases. Journal of Molecular Graphics and Modelling 22:6, pages 507-517.
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Anthony Long & John D. Walker. (2009) Quantitative structure‐activity relationships for predicting metabolism and modeling cytochrome P450 enzyme activities. Environmental Toxicology and Chemistry 22:8, pages 1894-1899.
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Jeremy K. Nicholson & Ian D. Wilson. (2003) Understanding 'Global' Systems Biology: Metabonomics and the Continuum of Metabolism. Nature Reviews Drug Discovery 2:8, pages 668-676.
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C.A Blackledge, J.K Nicholson & I.D Wilson. (2003) An NMR study of the metabolic fate of 2-, 3- and 4-fluorobenzyl alcohols in the rat. Journal of Pharmaceutical and Biomedical Analysis 32:1, pages 133-140.
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Sarvesh C. Vashishtha, Edward M. Hawes, Denis J. McCann, Omar Ghosheh & Lawrence Hogg. (2002) Quaternary Ammonium-Linked Glucuronidation of 1-Substituted Imidazoles by Liver Microsomes: Interspecies Differences and Structure-Metabolism Relationships. Drug Metabolism and Disposition 30:10, pages 1070-1076.
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Nicolau Beckmann, Thomas Mueggler, Peter Roland Allegrini, Didier Laurent & Markus Rudin. (2001) From anatomy to the target: Contributions of magnetic resonance imaging to preclinical pharmaceutical research. The Anatomical Record 265:2, pages 85-100.
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Ken Appell, John J. Baldwin & William J. Egan. 2001. Handbook of Modern Pharmaceutical Analysis. Handbook of Modern Pharmaceutical Analysis 23 56 .
Graeme B. Scarfe, Edward Clayton, Ian D. Wilson & Jeremy K. Nicholson. (2000) Identification and quantification of metabolites of 2,3,5,6-tetrafluoro-4-trifluoromethylaniline in rat urine using 19F nuclear magnetic resonance spectroscopy, high-performance liquid chromatography–nuclear magnetic resonance spectroscopy and high-performance liquid chromatography–mass spectrometry. Journal of Chromatography B: Biomedical Sciences and Applications 748:1, pages 311-319.
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U. Holzgrabe. 1999. NMR Spectroscopy in Drug Development and Analysis. NMR Spectroscopy in Drug Development and Analysis 119 134 .
Ulrike Holzgrabe, Bernd W.K. Diehl & Iwona Wawer. (1998) NMR spectroscopy in pharmacy. Journal of Pharmaceutical and Biomedical Analysis 17:4-5, pages 557-616.
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D. BRUCE CAMPBELL. (1996) Extrapolation from Animals to Man.. Annals of the New York Academy of Sciences 801:1 Cellular and, pages 116-135.
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