title: Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters.
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.
authors.affiliation: School of Environment, Nanjing University, People's Republic of China. ecls@nju.edu.cn
authors.forename: D B
authors.initials: DB
authors.lastname: Wei
authors.forename: A Q
authors.initials: AQ
authors.lastname: Zhang
authors.forename: S K
authors.initials: SK
authors.lastname: Han
authors.forename: L S
authors.initials: LS
authors.lastname: Wang
mesh_terms: 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
chemical_list: D000813:Anilides; D014867:Water; C034595:benzanilide; D020003:1-Octanol