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Quantitative structure-pharmacokinetic relationship modelling: apparent volume of distribution
journal contribution
posted on 2023-06-09, 03:26 authored by Taravat Ghafourian, Mohammad Barzegar-Jalali, Nasim Hakimiha, Mark T D CroninThe purpose of this study was to develop a quantitative structure-activity relationship (QSAR) for the prediction of the apparent volume of distribution (Vd) in man for a heterogeneous series of drugs. The relationship of many computed, and some experimental, structural descriptors with Vd, and the Vd corrected for protein binding (unbound Vd), was investigated. Models were constructed using stepwise regression analysis for all the 70 drugs in the dataset, as well as for acidic drugs and basic drugs separately. The predictive power of the models was assessed using half the chemicals as a test set, and revealed that the models for Vd yielded lower prediction errors than those constructed for the unbound Vd (mean fold error of 2.01 for Vd compared with 2.28 for unbound Vd). Moreover, the separation of the compounds into acids and bases did not reduce the prediction error significantly. © 2004 The Authors.
History
Publication status
- Published
File Version
- Accepted version
Journal
Journal of Pharmacy and PharmacologyISSN
0022-3573Publisher
WileyExternal DOI
Issue
3Volume
56Page range
339-350Department affiliated with
- Biochemistry Publications
Full text available
- Yes
Peer reviewed?
- Yes
Legacy Posted Date
2017-11-29First Open Access (FOA) Date
2017-11-29First Compliant Deposit (FCD) Date
2017-11-29Usage metrics
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No categories selectedKeywords
acetanilide; alprazolam; amfebutamone; anesthetic agent; barbituric acid derivative; benzodiazepine derivative; bromazepam; bupivacaine; carbamazepine; central nervous system agents; chloral hydrate; chlordiazepoxide; chlorphentermine; clobazam; clomipramine; clonazepam; clorazepate; desipramine; doxepin; ethchlorvynol; fluoxetine; glutethimide; haloperidol; hydantoin derivative; imipramine; narcotic analgesic agent; nonsteroid antiinflammatory agent; succinimide derivative; tricyclic antidepressant agent; unindexed drugacidity; analytical error; article; controlled study; distribution volume; drug determination; drug protein binding; drug structure; partition coefficient; pH measurement; physical chemistry; prediction; quantitative structure activity relation; regression analysis; statistical model; validation processAlgorithms; Humans; Hydrogen-Ion Concentration; ModelsBiological; Pharmaceutical Preparations; Pharmacokinetics; Protein Binding; Quantitative Structure-Activity Relationship
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