Prediction of $EC_{50}$ of Photobacterium phosphoreum for CAHs and Chlorophenol Derivatives Using QSAR

QSAR방법을 이용한 CAHs와 Chlorophenol 유도체에 대한 $EC_{50}$값 예측

  • Lee, Hong-Joo (Department of Food Technology and Science, Institute of Life and Resource Science, Kyung Hee University) ;
  • Yoo, Seung-O (Department of Food Technology and Science, Institute of Life and Resource Science, Kyung Hee University) ;
  • Lee, Jeong-Gun (R&D Center, LG Industrial Systems Co., Ltd.) ;
  • Kim, Byung-Yong (Department of Food Technology and Science, Institute of Life and Resource Science, Kyung Hee University) ;
  • Chun, Uck-Han (Department of Food Technology and Science, Institute of Life and Resource Science, Kyung Hee University)
  • 이홍주 (경희대학교 생명자원과학부 식품가공학과) ;
  • 유승오 (경희대학교 생명자원과학부 식품가공학과) ;
  • 이정건 (LG산전(주)연구소) ;
  • 김병용 (경희대학교 생명자원과학부 식품가공학과) ;
  • 전억한 (경희대학교 생명자원과학부 식품가공학과)
  • Published : 1999.02.01

Abstract

Measurement of inhibition of bioluminescence in Photobacterium phosphoreum has been porposed as a sensitive and rapid procedure to monitor toxic substances. However, at first, $EC_{50}$ which shows degree of toxicity to each toxic substances must be calculated. QSAR (Quantitative Structure Activity Relationship) model can be used to estimate $EC_{50}$ to save time and endeavor. Moderately high correlation coefficients ($r^2{\geq}$ 0.97) were calculated from the linear correlation between $EC_{50}$ and molecular connectivity indices of CAHs (chlorinated aliphatic hydrocarbons)such as $^0X$, $^0X^V$, $^1X$, $^2X$ and $^3X^v_c$ and quadratic correlation between $EC_{50}$ and $^0X$, $^0X^V$, $^2X^V$, $^3X_c$, $^3X^V_c$ and P. It shows that the molecular connection indices in carbon structure is contributed to biological characters with linear relation and that in the other one with quadratic relation. The $EC_{50}$ of chlorophenol derivatives had quadratic relation with the value of octanol/water prtition coefficients ($r^2$=0.99) and linear and quadratic relation with the number of chlorine compound (($r^2{\geq}$0.94). This confirms the already known trend of increasing toxicity with increasing ability of a compound to diffuse through cell membrane and number of chlorine substitution.

Keywords

Photobacterium phosphoreum;immobilization;QSAR;EC50;molecular connection indices;octanol/water partition coefficients