Quantitative Structure-Activity Relationships for Oryzias latipes Gill ATPase Endpoint1

摘要

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.