【摘要】 研究了７ 种消毒副产物的单变量毒性ＱＳＡＲ模型。毒性指标采用了３ 种毒性安全标准，包括ＬＴＥＣ，ＬＴＥＡ 和ＲｆＤ；分子描述符采用了３ 个物理化学常数，包括ｌｏｇ Ｐ，ＨＯＭＯ，ＬＵＭＯ。分别研究了３ 个分子描述符与３ 个毒性安全标准之间的相关性，并得出了各自的ＱＳＡＲ方程。更多还原

【Abstract】 This paper studied the Quantitative Structure Activity Relationship (QSAR) models of mono parameter toxicity of seven disinfect by products (DBPs). Three safe standards are accepted as toxicity index, including LTEC, LTEA, RfD. Three molecular descriptors are adopted as parameters in QSAR models, including LogP, lowest molecular orbital energy (LUMO) and highest molecular orbital energy (HOMO). The correlation between molecular descriptors and safe standards are studied respectively, and their QSAR equations are obtained.更多还原