Determination and prediction of logKOW and logKOC for substituted phosphates and thiophosphates
Substituted phenylglyoxylonitrile oximino phosphates and thiophosphates have been invested as a synergist of molluscicide killing snail eggs directly and surely. Octanol-water partition coefficients (Kow) and soil organic carbon sorption coefficients (Koc) are two key factors in predicting the fate of organic chemicals in the environment. The experiments for adsorption and the n-octanol/water partition coefficients carried in the batch mode of sixteen compounds were determined. Molecular fraction connectivity indices (MFCIs) and theoretical linear solvation energy relationships (TLSERs) were calculated or obtained by scientific documents. The multiple regressions were performed using SPSS10.0 with a confidence limit of 95％. In comparison of the obtained QSPR models, the accuracy of MFCI model with greater F and smaller SE is better than that of the TLSER model, while the latter has fewer variables and each descriptor has clear meaning. The obtained correlation equations could be used to predict partitioning properties accurately. This helps to do further study on the behavior, ecotoxicology and risk assessment of organic phosphate pesticides. Furthermore, the successful application of MFCIs provides us with a good example and a good idea to improve MCIs.
Dong Y Y Zhao Y L Qiao X L
Department of Environmental Engineering,Dalian Nationalities University,Dalian Liaoning 116605 MOE Key Laboratory of Industrial Ecology and Environmental Engineering,School of Environmental and B
国际会议
北京
英文
1-6
2009-08-24（万方平台首次上网日期，不代表论文的发表时间）