Evaluation of the direct and autocorrelated use of physicochemical descriptors in quantitative structure—property relationship studies. A partial least squares prediction of log P for chlorinated alkylbenzenes
| Autor: | Anders B. Heiberg, Nils B. Vogt, Erik Bye |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
Octanol
Quantitative structure–activity relationship Process Chemistry and Technology Computer Science Applications Analytical Chemistry Chemometrics Partition coefficient chemistry.chemical_compound chemistry Molecular descriptor Statistics Partial least squares regression Partition (number theory) Alkylbenzenes Biological system Spectroscopy Software |
| Zdroj: | Chemometrics and Intelligent Laboratory Systems. 9:185-199 |
| ISSN: | 0169-7439 |
| DOI: | 10.1016/0169-7439(90)80097-p |
| Popis: | Bye, E., Heiberg, A.B. and Vogt, N.B., 1990. Evaluation of the direct and autocorrelated use of physicochemical descriptors in quantitative structure—property relationship studies. A partial least squares prediction of log P for chlorinated alkylbenzenes. Chemometrics and Intelligent Laboratory Systems, 9: 185–199. The use of global and substituent physicochemical structure descriptors for quantitative structure—property relationship (QSPR) studies has been evaluated through direct and autocorrelated applications. Partial least squares (PLS) analysis has been used to predict the partition coefficient for octanol/water, log P, for chlorinated alkylbenzenes (CABs). This investigation revealed that various of the physicochemical parameters considered were highly correlated with the partition coefficient and that PLS models based on global, direct or autocorrelated substituent parameters all seem to be adequate for prediction of log P, as compared to results obtained experimentally or by means of standard substituent calculation schemes. However, the use of autocorrelation vectors of connectivity, steric and electronic effects may be preferably due to a high degree of explanation of the molecular descriptor variance. |
| Databáze: | OpenAIRE |
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