title: Determination and estimation of partitioning properties for substituted phosphates and thiophosphates.
abstract: Substituted phenylglyoxylonitrile oximino phosphates and thiophosphates invested as a synergist of molluscicide killing snail eggs have been exposed to the environment with very little attention. The partitioning properties, aqueous solubility (S(w)), n-octanol-water partition coefficient (K(ow)) and soil organic carbon sorption coefficients (K(oc)) of 16 O, O'-dialkyl, O''-(substituted phenylglyoxylonitrile oximino) phosphates and thiophosphates, were determined by the traditional shaking flask method. The parameters of molecular fragment connectivity indices (MFCIs) and linear solvation energy relationships (LSERs) were used as molecular descriptors to establish a series of correlation equations successfully. The obtained correlation equations provided a quantitative method to predict the three partitioning properties for new exploited substituted phosphates and thiophosphates. More valuable, the successful application of MFCIs provides us with a good example and a good idea to improve traditional molecular connectivity indices (MCIs).
authors.affiliation: Department of Environmental Engineering, Dalian Nationalities University, Dalian, Liaoning, 116600, China. dong_yuying@163.com
authors.forename: Yuying
authors.initials: Y
authors.lastname: Dong
authors.forename: Guanghui
authors.initials: G
authors.lastname: Ding
authors.forename: Ying
authors.initials: Y
authors.lastname: Cao
authors.forename: Zhuang
authors.initials: Z
authors.lastname: Wang
authors.forename: Cheng
authors.initials: C
authors.lastname: Sun
mesh_terms: D000818:Animals; D008956:Models, Chemical; D015394:Molecular Structure; D008974:Mollusca; D008975:Molluscacides / Q000737:chemistry* / Q000378:metabolism; D010710:Phosphates / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012989:Soil Pollutants / Q000737:chemistry* / Q000378:metabolism; D012995:Solubility
chemical_list: D008975:Molluscacides; D010710:Phosphates; D012989:Soil Pollutants; C035638:thiophosphoric acid