QSPR: the correlation and quantitative prediction of chemical and physical properties from structure

Abstract

The structural formula of an organic compound, in principle, contains coded within it all of the information which predetermines the chemical, biological, and physical properties of that compound. The molecular formula defines precisely all of the molecular properties and features, including, for example, the compound's rate of oxidation, the equilibrium constant and rate of absorption on any defined surface, the degree to which it will inhibit rust formation in sea water under any defined set of conditions, and so on. If we could only read the code, such properties could be elucidated simply from a knowledge of the molecular formula.There are two main alternative approaches to Edisonian random testing to find compounds with superior properties. One consists of theoretical calculations using quantum and statistical QSPR THE CORRELATION A N D QUANTITATIVE PREDICTION-A R KATRITZKY ET AL 28 1 10 References

A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

“…24 The corresponding regression equations were developed using the best multilinear regression (BMLR) algorithm. 25,26 (ii) A general equation given below, as eq 6, was next used to calculate logL values:…”

“…the BMLR algorithm [25][26][27] for the development of the QSPR models have been added and the pool of calculated descriptors has been increased with up to 40 hydrogen-bonding descriptors.…”

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

“…Widely used in biology [13,14], toxicology [15,16] and drug design [17,18], their applications for physico-chemical properties increased since many years [19,20], particularly for the properties of energetic materials [21][22][23][24][25][26][27][28][29][30][31][32]. Their principle consists in developing a mathematic relationship connecting a macroscopic property of a compounds series to microscopic descriptors derived from their molecular structures, using a reliable experimental data set.…”

Simple Relationships for the Estimation of Melting Temperatures of Homologous Series

“…6,7 The development of a general protocol for the estimation of melting temperatures has proven to be elusive. Recent efforts by Yalkowsky et al [8][9][10] using several different approaches that have included relationships between boiling and melting temperatures and modifications of Walden's Rule have yielded estimates with standard errors of approximately (30 K. Katritzky and co-workers 11 have published quantitative structure-property relationship studies in which the melting temperatures of 142 substituted pyridines were correlated with six molecular descriptors with a correlation of r 2 ) 0.8568. Efforts to find correlations between melting temperature and properties such as crystal density or packing energy have not proven very successful.…”