In silico models have prompted considerable interest and debate because of their potential value in predicting the properties of chemical substances for regulatory purposes. The European REACH legislation promotes innovation and encourages the use of alternative methods, but in practice the use of in silico models is still very limited. There are many stakeholders influencing the regulatory tra...

We recently reported a successful correlation of the normal boiling points of 298 organic compounds containing O, N, Cl, and Br with two molecular descriptors.1 In the present study the applicability of these two descriptors for the prediction of boiling points for various other classes of organic compounds was investigated further by employing a diverse data set of 612 organic compounds contai...

The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility were obtained. All descriptors were de...

.................................................................................................. 3 INTRODUCTION......................................................................................... 3 QSAR TECHNIQUES .................................................................................. 3 CALCULATION OF MOLECULAR DESCRIPTORS............................ 3 STATISTICAL GENERATION O...

Recently, we developed quantitative structure-activity relationships (QSARs) for the toxicity to Folsomia candida of eight chlorobenzenes (CB) and four chloroanilines (CA). These QSARs used freely dissolved soil interstitial water concentrations determined by solid-phase microextraction (SPME), and corresponding with the EC10 and EC50 for effects on reproduction. Chemical concentrations however...

The emergence and rapid spread of chloroquine resistant strains of Plasmodium falciparum has dramatically reduced the chemotherapeutic options. Towards this goal, the quantitative structure-activity relationship analysis of some synthesized 7-substituted 4aminoquinolines were performed for their antiplasmodial activity against chloroquine-resistant parasites to find out the structural features ...

A three-dimensional quantitative structure activity relationship (3D-QSAR) study using comparative molecular field analysis (CoMFA) method was performed on 2,5-disubstituted1,3,4-thiadiazole derivatives as diuretic agents. This study was performed using 40 compounds, in which the CoMFA model was developed using a training set of 30 compounds. Ten compounds (selected at randomly served as a test...

A set of 26 compound of the series halogenated Indole-3-Acetic acids as oxidatively activate prodrugs with potential for targeted cancer therapy were subjected to quantitative structure activity relationship (QSAR) analysis using combination of various electronic, thermodynamic and spatial descriptors. Several statistical regression equations were obtained using multiple regression analysis. QS...

The quantitative structure-activity relationship approach used for modeling and predictions of variety biological/toxic effects is mainly applied for investigation of organic compounds. However, the approach could be also successfully used in cases where the toxic response should be predicted for inorganic chemicals. While molecules of organic compounds reflect their properties as a whole, the ...