QSPR correlation equations were developed for the prediction of the solubilities of organic gases and vapors in water. A two-parameter correlation with the squared correlation coefficient R2 ) 0.977 gives excellent predictions for 95 alkanes, cycloalkanes, alkenes, alkylarenes, and alkynes. A satisfactory description (R2 ) 0.941) of the gas solubilities of 406 organic compounds with a large str...

objective(s): the structure- activity relationship of a series of 36 molecules, showing l-type calcium channel blocking was studied using a qsar (quantitative structure–activity relationship) method. materials and methods: structures were optimized by the semi-empirical am1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. several types of d...

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...

in this work quantitative structure activity relationship (qsar) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. after calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (mlr) and artificial neural network (ann) methods. the root m...