Quantitative Structure-Activity Relationships for Oryzias Latipes Gill ATPase Endpoint

Abstract

The EC <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">50</sub> 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, <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1</sup> X <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">v</sup> , I, <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1</sup> Ka, Sigmasigma <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> and E <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">LUMO</sub> . A best equation was obtained by multiple regression analysis. -lgEC <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">50</sup> =2.371+1.176Sigmasigma <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> +0.669 I +0.614 E <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">LUMO</sub> n =26, r = 0.941, r <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> = 0.886, s = 0.231, lceil = 57.2 Sigma sigma <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> is the sum of substituent constants. I is the indicator variable. E <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">LUMO</sub> is the energy of the lowest unoccupied molecular orbital. Results showed that the Sigma sigma <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-</sup> ,I and E <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">LUMO</sub> were closely correlated with toxicity of nitroaromatic compounds. The equation was used to estimate EC <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">50</sub> for 7 analogues. Some toxicity mechanisms by nitroaromatic compounds to the Oryzias latipes are also discussed in this paper.