• Title/Summary/Keyword: Quantitative Structure Ctivity Relationship (QSAR) bioluminescence

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QSAR Modeling of Toxicant Concentrations(EC50) on the Use of Bioluminescence Intensity of CMC Immobilized Photobacterium Phosphoreum (CMC 고정화 Photobacterium phosphoreum 의 생체발광량을 이용한 독성농도(EC50)의 QSAR 모델)

  • 이용제;허문석;이우창;전억한
    • KSBB Journal
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    • v.15 no.3
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    • pp.299-306
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    • 2000
  • Concern for the effects of toxic chemicals on the environment leads the search for better bioassay test organisms and test procedures. Photobacterium phosphoreum was used successfully as a test organism and the luminometer detection technique was an effective and simple method for determining the concentration of toxic chemicals. With EC50 a total of 14 chlorine substituted phenols benzenes and ethanes were used for the experiments. The test results showed that the toxicity to P. phosphoreum increased in the order of phenol > benzene > ethane and the toxicity also increased with the number of chlorine substitution. Quantitative structure activity relationship (QSARO) model can be used to predict EC50 to save time and endeavor. Correlation was well established with the QSAR parameters such as log P, log S and solvatochromic parameter(Vi/100 $\pi$, ${\beta}$m and am). The QSAR modeling was used with multi-regression analysis and mono-regression analysis. These analyses resulted in the following QSAR : $log EC_{50} =2.48 + 0.914 log S(n=9 R2=85.5% RE=0.378) log EC_{50}=0.35 - 4.48 Vi/100 + 2.84 \pi^* +9.46{\beta}m-4.48am (n =14 R2=98.2% RE=0.012) log EC_{50} =2.64 -1.66 log P(n=5, R2=98.8% RE=0.16) log EC_{50}=3.44 -1.09 log P(n=9 R2= 80.8% Re=0.207)$

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