PREDICTION AND APPLICATION IN QSPR OF AQUEOUS SOLUBILITY OF SULFUR-CONTAINING AROMATIC ESTERS USING GA-BASED MLR WITH QUANTUM DESCRIPTORS

GUO W. / LIU X. / YIN C. / et al. - ARTICLE DE PERIODIQUE - 2002

Modelisation of the aqueous solubility of 7 derived aromatic sulfur. Quantitative structure-property relationships were developed using a genetic algorithm-based multivariate linear regression with cross validation procedure. Reasonable mechanisms for aqueaous solubility of the sulfur-containing carboxylates were investigated and interpreted.