Quantitative Structure-Activity Relationships for Oryzias Latipes Gill ATPase Endpoint

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, ¹X^v, I, ¹Ka, Sigmasigma^- and E_LUMO. A best equation was obtained by multiple regression analysis. -lgEC⁵⁰=2.371+1.176Sigmasigma^- +0.669 I +0.614 E_LUMO n =26, r = 0.941, r² = 0.886, s = 0.231, lceil = 57.2 Sigma sigma ^- is the sum of substituent constants. I is the indicator variable. E_LUMO is the energy of the lowest unoccupied molecular orbital. Results showed that the Sigma sigma ^-,I and E_LUMO 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.