CAJ | 학술논문

有机磷杀螺增效剂可对日本血吸虫中间宿主钉螺有杀灭增效作用，其进入环境后可被土壤或其他生物吸附，对生态系统具有潜在的危害。测定和比较了16种有机磷杀螺增效剂在东北黑土及安庆宿县黄棕壤2种土壤中的有机碳吸附系数（Koc），应用碎片分子连接性指数（FMCIs）和线性溶剂化能参数（LSERs）对其进行了定量结构一性质相关（QSPR）分析，得到了几组预测效果较好的模型。由FMCIs得到的方程，具有较好的相关性，应用LSERs得到的方程，具有较少的描述符，且描述符具有一定的物理意义，预测模型的建立可为该类化学品生态风险评价提供基础数据。
유궤린살라증효제가대일본혈흡충중간숙주정라유살멸증효작용，기진입배경후가피토양혹기타생물흡부，대생태계통구유잠재적위해。측정화비교료16충유궤린살라증효제재동북흑토급안경숙현황종양2충토양중적유궤탄흡부계수（Koc），응용쇄편분자련접성지수（FMCIs）화선성용제화능삼수（LSERs）대기진행료정량결구일성질상관（QSPR）분석，득도료궤조예측효과교호적모형。유FMCIs득도적방정，구유교호적상관성，응용LSERs득도적방정，구유교소적묘술부，차묘술부구유일정적물리의의，예측모형적건립가위해류화학품생태풍험평개제공기출수거。
Organophosphorus compounds studied in this paper have been invested as a synergist of molluscicide. They can be adsorbed by the soil or other organisms and be potentially harmful to the ecological system. The soil sorption coefficient （Koc） of 16 organophosphorus synergists of molluscicide in black soil and yellow - brown soil were determined and compared. 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. In comparison, the accuracy of MFCI model with greater correlation and smaller SE is better than that of the LSER model, while the latter has fewer variables and each descriptor has clear meaning. The obtained quantitative structure - property relationship （QSPR） models could be used to predict partitioning properties accurately in soils and provided basic data for similar compounds to assess their ecological risk.