Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters.
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.
Wei
D B
DB
School of Environment, Nanjing University, People's Republic of China. ecls@nju.edu.cn
Zhang
A Q
AQ
Han
S K
SK
Wang
L S
LS
D020003:1-Octanol / Q000737:chemistry; D000813:Anilides / Q000633:toxicity*; D000818:Animals; D003621:Daphnia; D005544:Forecasting; D012995:Solubility; D013329:Structure-Activity Relationship; D018675:Toxicity Tests; D014867:Water
D000813:Anilides; D014867:Water; C034595:benzanilide; D020003:1-Octanol