An Electronic‐structure Informatics Study on the Toxicity of Alkylphenols to<i>Tetrahymena pyriformis</i>

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  • Manabu Sugimoto
    Faculty of Advanced Science and Technology Kumamoto University 2-39-1 Kurokami, Chuo-ku 860-8555 Kumamoto Japan
  • Algafari Bakti Manggara
    Graduate School of Science and Technology Kumamoto University 2-39-1 Kurokami, Chuo-ku 860-8555 Kumamoto Japan
  • Kazuki Yoshida
    Graduate School of Science and Technology Kumamoto University 2-39-1 Kurokami, Chuo-ku 860-8555 Kumamoto Japan
  • Takafumi Inoue
    Graduate School of Science and Technology Kumamoto University 2-39-1 Kurokami, Chuo-ku 860-8555 Kumamoto Japan
  • Toshihiro Ideo
    Graduate School of Science and Technology Kumamoto University 2-39-1 Kurokami, Chuo-ku 860-8555 Kumamoto Japan

書誌事項

公開日
2020-01
権利情報
  • http://onlinelibrary.wiley.com/termsAndConditions#vor
DOI
  • 10.1002/minf.201900121
公開者
Wiley

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<jats:title>Abstract</jats:title><jats:p>Alkylphenols (APs) dissolved in water are known to be toxic to animals including humans. In this study, regression models describing the toxicity of the 33 AP molecules were investigated for reproducing and thereby making it possible to predict a quantitative structure‐activity relationship (QSAR). For this purpose, we tried to derive regression models for the experimental<jats:italic>IGC<jats:sub>50</jats:sub></jats:italic>(growth inhibition concentration at 50 %) to<jats:italic>Tetrahymena pyriformis</jats:italic>by using various descriptor sets consisting of electronic and shape descriptors. By applying the multiple linear regression (MLR) analysis, it was successful to derive a quantitative regression model for the<jats:italic>IGC<jats:sub>50</jats:sub></jats:italic>values. In this analysis, the size parameters of the molecules were found important, suggesting that bulky molecules should be less toxic. We could also obtain, when the size descriptors were excluded, an MLR model indicating that the electron affinity (EA) should be important, which is consistent with the previous QSAR studies. Through the correlation analysis among the descriptors, it was shown that, in the present set of molecules, EA and a size parameter are highly correlated. Since EA was calculated to be negative, indicating that the related process would be energetically unfavourable, it was concluded that the size of the molecules should be a dominant factor determining<jats:italic>IGC<jats:sub>50</jats:sub></jats:italic>. This implies that a molecular recognition process would play a critical role in the mode of action for the toxicity.</jats:p>

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