Organic solvents are often used to solubilize lipophilic new chemical entities before their addition to in vitro test systems such as microsomal stability or cytochrome P-450 (CYP) inhibition. However, the effect of these organic solvents on the test systems is not usually characterized. This study was initiated to evaluate the effect of acetonitrile and acetone, in addition to other organic so...

The solvation properties of ubiquinone-10 and ubiquinol-10 in a wide variety of solvents of polarity varying from alkanes to water are reported. Greatest solubility is observed in solvents of intermediate polarity and particularly where low polarity is combined with a pronounced tendency to interact with the benzoquinone substituent of the ubiquinone molecule. This includes solvents like chloro...

Under pressure from social criticism and an unclear future, tobacco researchers have begun to seek alternative uses for the product. Here, we present our study on isolating tobacco compounds with fungicidal activity, which could be used as plant-derived pesticides. Using Valsa mali as the target fungus, agar plate tests were conducted to evaluate the fungicidal activity of various tobacco extra...

In this study, we integrated our understanding of biochemistry, physiology, and metabolism of three commonly used organic solvents with computer simulation to present a new approach that we call "in silico" toxicology. Thus, we developed an interactive physiologically based pharmacokinetic (PBPK) model to predict the individual kinetics of trichloroethylene (TCE), perchloroethylene (PERC), and ...

BACKGROUND Many chemical agents used in liquid crystal display (LCD) manufacturing have been evaluated in animal studies of female reproductive toxicity. Knowledge of their reproductive toxicity in humans is scant. AIMS To determine the effect of organic solvents on menstrual cycle characteristics of workers in LCD manufacturing. METHODS Cross-sectional study of female premenopausal workers...

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

Literature data on partitioning of compounds from the gas phase to a number of amides and from water to the amides has been collected and analyzed through the Abraham solvation equations. The resulting equations are statistically good enough to be used for the prediction of further partition coefficients, and allow deductions to be made about the chemical properties of the amides, as solvents. ...

Artificial neural networks (ANNs) are successfully developed for the modeling and prediction of normalized polarity parameter (ET) of 216 various solvents with diverse chemical structures using a quantitative-structure property relationship. ANN with architecture 5-9-1 is generated using five molecular descriptors appearing in the multi-parameter linear regression (MLR) model. The most positive...

Identifying potential ligand binding sites on a protein surface is an important first step for targeted structure-based drug discovery. While performing control experiments with Escherichia coli peptide deformylase (PDF), we noted that the organic solvents used to solubilize some ligands perturbed many of the same resonances in PDF as the small molecule inhibitors. To further explore this obser...

Bougainvillea is widely used in traditional Mexican medicine to treat several diseases. This study was designed to characterize the chemical constituents of B. x buttiana extracts with antioxidant and cytotoxic activities using different solvents. The extraction solvents used were as follows: distilled water (dH₂O), methanol (MeOH), acetone (DMK), ethanol (EtOH), ethyl acetate (EtOAc), dichloro...