RESUMO
A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-parameter flash point equation with a R(2) value of 0.9247.
RESUMO
The algistatic activity of 20 substituted 5-amino-1-aryl-1H-tetrazoles was correlated with the second order Kier and Hall index, the XY shadow on the XY rectangle and the total hybridization component of the molecular dipole by the CODESSA program in a three parameter equation with r2 = 0.9330.
Assuntos
Eucariotos/efeitos dos fármacos , Tetrazóis/farmacologia , Modelos Lineares , Relação Quantitativa Estrutura-Atividade , Tetrazóis/químicaRESUMO
A quantitative structure property relationship investigation was performed on the lipophilicities of a number of hydantoin derivatives as measured by the RP-HPLC retention times provided by Scholl et al. (Scholl, S.; Koch, A.; Henning, D.; Kempter, G.; Kleinpeter, E. Struct. Chem. 1999, 10, 355-366). The lipophilicities (S) were correlated with the theoretical molecular descriptors of the hydantoins obtained using the CODESSA program from the AM1-optimized geometry and electron wave functions. This study discloses enhanced correlations of the lipophilicities with the molecular descriptors, wherein the influence of the entropy factor is found to predominate.
Assuntos
Hidantoínas/química , Fenômenos Químicos , Físico-Química , Cromatografia Líquida de Alta Pressão , Lipídeos/química , Modelos Teóricos , Relação Quantitativa Estrutura-Atividade , Análise de RegressãoRESUMO
The potential utility of data reduction methods (e.g. principal component analysis) for the analysis of matrices assembled from the related properties of large sets of compounds is discussed by reference to results obtained from solvent polarity scales, ongoing work on solubilities and sweetness properties, and proposed general treatments of toxicities and gas chromatographic retention indices.
Assuntos
Relação Quantitativa Estrutura-Atividade , Fenômenos Químicos , Físico-Química , Cromatografia Gasosa , Modelos Estatísticos , Solubilidade , PaladarRESUMO
A quantitative structure-reactivity relationship (QSRR) study of the decarboxylation rates of 6-nitrobenzisoxazole-3-carboxylic acid (Kemp, D. S.; Paul, K. G. J. Am. Chem. Soc. 1975, 97, 7305). employing the CODESSA program correlates the effect of 24 solvents with theoretical descriptors to provide a straightforward interpretation of these solvent effects in terms of molecular parameters.
RESUMO
Quantitative structure-reactivity relationships (QSRR) are deduced for kinetic chain-transfer constants for 90 agents on styrene polymerization at 60 degrees C. Three- and five-parameter correlations were obtained with R2 of 0.725 and 0.818, respectively. The descriptors involved in the correlations are consistent with the proposed mechanism of the chain-transfer reactions.