Quantitative Structure-Activity Relationships for Oryzias latipes Gill ATPase Endpoint1
The EC50 values of 26 nitroaromatic compounds were determined for Oryzias latipes Gill ATPase Endpoint in vitro, and used to develop the quantitative structure activity relationship (QSAR) with 6 molecular descriptors of lgP, 1Xv, I, 1Ka, Σσ -and ELUMO. A best equation was obtained by multiple regression analysis. -lgEC50=2.371 + 1.176Σσ-+0.669 I +0.614 ELUMO n=26, r=0.941, r2=0.886, s=0.231, f=57.2 Σσ -is the sum of substituent constants. I is the indicator variable. ELUMO is the energy of the lowest unoccupied molecular orbital. Results showed that the Σσ-, I and ELOMO were closely correlated with toxicity of nitroaromatic compounds. The equation was used to estimate EC50 for 7 analogues. Some toxicity mechanisms by nitroaromatic compounds to the Oryzias latipes are also discussed in this paper.
Oryzias latipes gill the activity of ATPase EC50 QSAR
XU Jingbo JING Tisong
Department of Environmental Science, Northeast Normal University, Changchun, China College of Environment and Resource, Jilin University, Changchun, China
国际会议
上海
英文
4547-4550
2008-05-16（万方平台首次上网日期，不代表论文的发表时间）