title: A quantitative structure-activity relationship study of herbicidal analogues of alpha-hydroxy-substituted 3-benzylidenepyrrolidene-2,4-diones.
abstract: A series of pyrrolidine-2,4-dione and piperidine-2,4-dione derivatives were prepared and evaluated for their herbicidal activities where some of these compounds exhibited good bioactivity against Echinochloa crus-galli in comparison with sulcotrione. Quantitative structure-activity relationship studies were performed on these compounds using physicochemical parameters (hydrophobic, electronic, and Taft) as independent parameters and herbicidal activity as a dependent parameter, where herbicidal activity correlated best (r > 0.8) with hydrophobic (pi(o) + pi(p)), steric (Es), STERIMOL (B4), indicator (H(M)), van der Waals volume (V), and electronic parameter (sigma(m) + sigma(p)) in this set of molecules; the optimum van der Waals volume for R(2) is about 41.8 A3; when B4 is equal to 3, the target molecule possessed the lowest herbicidal activity.
authors.affiliation: State Key Laboratory of Elemento-Organic Chemistry, Research Institute of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, People's Republic of China.
authors.forename: You-Quan
authors.initials: YQ
authors.lastname: Zhu
authors.forename: Pei
authors.initials: P
authors.lastname: Liu
authors.forename: Xue-Kai
authors.initials: XK
authors.lastname: Si
authors.forename: Xiao-Mao
authors.initials: XM
authors.lastname: Zou
authors.forename: Bin
authors.initials: B
authors.lastname: Liu
authors.forename: Hai-Bin
authors.initials: HB
authors.lastname: Song
authors.forename: Hua-Zheng
authors.initials: HZ
authors.lastname: Yang
mesh_terms: D001597:Benzylidene Compounds / Q000737:chemistry* / Q000494:pharmacology*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006540:Herbicides / Q000737:chemistry* / Q000494:pharmacology*; D011760:Pyrrolidinones / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001597:Benzylidene Compounds; D006540:Herbicides; D011760:Pyrrolidinones