SAR and QSAR in Environmental Research 2001-01-01

Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters.

D B Wei, A Q Zhang, S K Han, L S Wang

Index: SAR QSAR Environ. Res. 12(5) , 471-9, (2001)

Full Text: HTML

Abstract

A new quantitative structure-activity relationship (QSAR) technique combining the Free-Wilson method and constructed quantum chemical parameters was used to simulate the aqueous solubility (Sw), 1-octanol/water partition coefficient (Kow) of 14 new synthesized benzanilide derivatives and their 96 h acute toxicity (EC50) to Daphnia magna. The mode of action of the 14 selected compounds to Daphnia magna was shown to be a complex process involving a physical partition stage and a bio-chemical reaction stage. The results also indicated that the joint (QSAR) analysis was much effective than the original Free-Wilson method and Hansch method not only in predicting properties/toxicity, but also in investigating the mode of action of chemicals.