Abstract：
:The knowledge of physicochemical properties of organic compounds becomes increasingly important in pharmaceutical sciences, chemical engineering, and other fields. In this study, we developed UPPER (Unified Physicochemical Property Estimation Relationships), a comprehensive model for the estimation of 20 physicochemical properties of organic compounds. UPPER is a system of thermodynamically sound relationships that relate the various phase-transition properties to one another, which includes transition heats, transition entropies, transition temperatures, molar volume, vapor pressure, solubilities and partition coefficients in different solvents, and so on. UPPER integrates group contributions with the molecular geometric factors that affect transition entropies. All of the predictions are directly based on molecular structure. As a result, the proposed model provides a simple and accurate prediction of the properties studied. UPPER is designed to predict industrially, pharmaceutically, and environmentally relevant physicochemical properties. It can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.
journal_name
J Pharm Scijournal_title
Journal of pharmaceutical sciencesauthors
Lian B,Yalkowsky SHdoi
10.1002/jps.24033subject
Has Abstractpub_date
2014-09-01 00:00:00pages
2710-2723issue
9eissn
0022-3549issn
1520-6017pii
S0022-3549(15)30443-3journal_volume
103pub_type
杂志文章abstract：:Accelerated stability studies (37 degrees, 47 degrees, and 57 degrees) were conducted on buffered aqueous solutions (pH 7.4, 8.4, and 9.4) of hydrocortisone in the presence of various molar ratios of D-fructose. First-order degradation was observed. Significant improvement in hydrocortisone stability was seen in those...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600720930
更新日期：1983-09-01 00:00:00
abstract：:The intrinsic dissolution rate and solubility of carbamazepine was measured in aqueous solutions of sodium lauryl sulfate (SLS) prepared with two different grades of purity, 95 and 99%, and 95% SLS in 0.15 M NaCl to determine the effect of surface-active impurities and electrolytes. Four significant observations resul...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1021/js960105t
更新日期：1997-03-01 00:00:00
abstract：:A new three-step synthesis of 4-amino-3-hydroxybutyric acid from an inexpensive starting material and under mild reaction conditions is described. Crotonic acid was brominated by the Wohl-Ziegler reaction to 4-bromocrotonic acid, which, in turn, was converted with ammonium hydroxide into 4-aminocrotonic acid. This com...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600670133
更新日期：1978-01-01 00:00:00
abstract：:Supercritical fluid extraction (SFE) was shown to be an accurate and precise alternative to liquid extraction for sample preparation of sustained-release felodipine tablets (5 mg potency) while realizing an 80% reduction in solvent consumption. Extractions of felodipine spiked on an inert support were used to evaluate...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600831104
更新日期：1994-11-01 00:00:00
abstract：:A series of N1-p-chlorophenyl-N5-alkylbiguanides were synthesized as potential inhibitors of dental plaque. Partition coefficients and pKa values were determined by standard methods. Biological activity was evaluated against Streptococcus mutans, a pure strain of plaque-forming bacteria. All compounds were compared to...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600650731
更新日期：1976-07-01 00:00:00
abstract：:The transport rate constant of a drug partitioned in a two-phase system from an aqueous to an organic phase (k1obs) and vice versa (k2obs) is a function of the partition coefficient P and of a solvent system-dependent parameter beta. Drug transport is shown to be independent of molecular structure for a number of arbi...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600700930
更新日期：1981-09-01 00:00:00
abstract：:The spherically agglomerated crystals of aminophylline (theophylline-ethylenediamine complex) can be compounded directly into pharmaceutical formulations without further processing, e.g., granulation. Such crystals were prepared by mixing theophylline and ethylenediamine in a partially miscible solvent system, i.e., o...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600731021
更新日期：1984-10-01 00:00:00
abstract：:Canrenone can be determined by high-speed liquid chromatography in pharmaceutical dosage forms without interference from common excipients or degradation products. This stability-indicating assay, using o-nitroaniline as the internal standard, is rapid and accurate. ...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600650135
更新日期：1976-01-01 00:00:00
abstract：:Many pharmaceuticals are formulated as powders to aid drug delivery. A major problem is how to produce powders having high purity, controlled morphology, and retained bioactivity. We demonstrate the use of supercritical carbon dioxide as an antisolvent for meeting this need for two model drug systems, quercetin, a spa...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.22035
更新日期：2010-06-01 00:00:00
abstract：:SPRYCEL® (Dasatinib) is a Biopharmaceutical Classification System II weakly basic drug that exhibits strong pH-dependent solubility. Dasatinib is currently presented in 2 drug product formulations as an adult immediate release tablet and a pediatric powder for oral suspension. A bioequivalence study comparing the form...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1016/j.xphs.2018.11.005
更新日期：2019-01-01 00:00:00
abstract：:Melphalan (30 microgram/ml) is completely hydrolyzed in water at 37 degrees after 8 hr. At lower temperatures, hydrolysis proceeds at slower rates. The presence of bovine serum albumin retards hydrolysis of melphalan (30 microgram/ml) in water. The melphalan hydrolysis rate is directely releated to the bovine serum al...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600670530
更新日期：1978-05-01 00:00:00
abstract：:Simultaneously Manufactured Nano-In-Micro (SIMANIM) particles for the pulmonary delivery of antibodies have been prepared by the spray-drying of a double-emulsion containing human IgG (as a model antibody), lactose, poly(lactide-co-glycolide) (PLGA) and dipalmitoylphosphatidylcholine (DPPC). The one-step drying proces...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.21673
更新日期：2009-11-01 00:00:00
abstract：:Platinum-based anticancer agents such as cisplatin and carboplatin are in widespread clinical use but associated with many side effects. Improving the delivery of cytotoxic platinum compounds may lead to reduced side effects and achieve greater efficacy at lower doses. Polymer-based therapeutics have been investigated...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章,评审
doi：10.1002/jps.21611
更新日期：2009-07-01 00:00:00
abstract：:Two polymorphs of the 1:1 fumarate salt of 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid 4-bromophenyl ester, developed for the treatment of cognitive symptoms of schizophrenia and Alzheimer disease, have been characterized. The 2 crystal structures have been solved, and their phase relationships have been establish...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1016/j.xphs.2015.10.015
更新日期：2016-01-01 00:00:00
abstract：:The inclusion complexation of homologous derivatives of steroid hormones with cyclodextrins and 2-hydroxypropyl-beta-cyclodextrin (2-HP-beta-CD) was investigated with regard to underlying structure-interaction relationship. The interaction was studied by phase solubility analysis and stabilization effects of complex f...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600810808
更新日期：1992-08-01 00:00:00
abstract：:Judicious choice of the salt form of a drug can greatly affect the aqueous solubility and formulation of the compound. The objective of this work was to demonstrate the effect of various counteranions on the aqueous solubility of the antimalarial agent alpha-(2-piperidyl)-3, 6-bis(trifluoromethyl)-9-phenanthrenemethan...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600650533
更新日期：1976-05-01 00:00:00
abstract：:The purpose of this study was to investigate the feasibility of delivering sinomenine hydrochloride (SH) transdermally using composite dissolving microneedles (DM) which integrated with liquid crystals (H2). The fabricated SH-loaded composite DM was evaluated for their appearance, mechanical strength, irritation, and ...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1016/j.xphs.2017.07.027
更新日期：2017-12-01 00:00:00
abstract：:Understanding the effect of surfactant properties is critical when designing vesicular delivery systems. This review evaluates previous studies to explain the influence of surfactant properties on the behavior of lipid vesicular systems, specifically their size, charge, stability, entrapment efficiency, pharmacokineti...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章,评审
doi：10.1016/j.xphs.2018.01.005
更新日期：2018-05-01 00:00:00
abstract：:There is a recognized need for new approaches to understand unit operations with pharmaceutical relevance. A method for analyzing complex interactions in experimental data is introduced. Higher-order interactions do exist between process parameters, which complicate the interpretation of experimental results. In this ...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.21565
更新日期：2009-05-01 00:00:00
abstract：:After intravenous administration of MK-826, a new carbapenem antibiotic, the compound exhibited nonlinear pharmacokinetics in rats and monkeys. In both species, time-averaged plasma clearance (based on total concentrations) increased about 5-fold over the 10- to 180-mg/kg dose range. MK-826 was extensively plasma prot...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1021/js980232k
更新日期：1999-02-01 00:00:00
abstract：:The dissolution rates of the two polymorphic forms of sulfathiazole containing polyethylene glycol 4000 were significantly different in water. The effect of agitation on the dissolution rates also was studied. At higher stirring speeds, the dissolution rates of the stable form were affected more than the metastable fo...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600650233
更新日期：1976-02-01 00:00:00
abstract：:The estimation of Michaelis-Menten pharmacokinetic parameters in patients with epilepsy receiving phenytoin continues to be a vexing problem. The various approximate methods suggested in the literature have serious shortcomings, primarily due to the role of the error term in the statistical model. In this report we pr...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600780514
更新日期：1989-05-01 00:00:00
abstract：:The purpose of the present study was to examine whether the intestinal absorption of low-permeability drugs could be improved by utilization of the intestinal influx transporter PEPT1. We investigated whether peptide derivatives of poorly absorbable nonamino acid-like drugs might be substrates of PEPT1, using rebamipi...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.21551
更新日期：2009-05-01 00:00:00
abstract：:Although displacement from plasma protein binding (dPB) is usually of little clinical significance, it should be taken into account when interpreting changes in total plasma concentrations of drugs subject to metabolically based drug-drug interactions (mDDI). The aim of this study was to develop an approach to predict...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.20733
更新日期：2006-12-01 00:00:00
abstract：:A rapid approach for estimating the pK(a) value of small organic molecules was developed using vacuum-assisted multiplexed capillary electrophoresis (VAMCE) with ultraviolet detection. The VAMCE method employed a 96-capillary array, arranged in a standard 8 x 12 microtiter plate configuration, with each row of capilla...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.20275
更新日期：2005-03-01 00:00:00
abstract：:The progress in continuous downstream manufacturing of oral solid doses demands effective real-time process management, with monitoring at its core. This study evaluates the feasibility of using a commercial sensor to measure the mass flow rate of the particulates, a critical process variable in continuous manufacturi...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1016/j.xphs.2017.08.019
更新日期：2017-12-01 00:00:00
abstract：:In this study, we investigated the potential roles of nanoparticles (<100 nm) and submicron (100-1000 nm) particles in the formation of microparticles (>1000 nm) in protein formulations under some pharmaceutically relevant stress conditions. Exposure of intravenous immunoglobulin solutions to the interface-associated ...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1016/j.xphs.2018.03.016
更新日期：2018-07-01 00:00:00
abstract：:We extend and modify the Noyes-Whitney equation and the Hixon-Crowell cube root law to include surface roughness effects on the dissolution rate of drugs. The problem is treated theoretically in terms of the fractal reaction dimension, DR, of the effective surface which undergoes dissolution. Effects of changes in DR ...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600810111
更新日期：1992-01-01 00:00:00
abstract：:The widespread use of butylated hydroxyanisole (I) and butylated hydroxytoluene (II) as food antioxidants recently has been criticized by the Food and Drug Administration because of their pharmacological and toxicological effects. Interest also has arisen recently in the use of these compounds as anticancer agents. Th...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600691233
更新日期：1980-12-01 00:00:00
abstract：:The objective of this article was to monitor phase transformation in thiamine hydrochloride, from a nonstoichiometric hydrate (NSH) to a hemihydrate (HH), in stored tablets, prepared both by direct compression and wet granulation, and to relate the storage-induced phase transformation with changes in tablet microstruc...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.23020
更新日期：2012-04-01 00:00:00
