博士 / 國立臺灣大學 / 農業化學系 / 84 / 25種有機磷殺蟲劑在液相色層分析儀中的滯留時間﹐可以用化合物化學結
構量值計算方法﹐建立一個量化結構及滯留時間關聯式(QSRR)。色層分析
管柱係採用逆相管柱﹐化學結構量化係以分子連接值計算。在甲醇/水 =
90/10 的溶劑相中可獲得較好的量化化學結構及滯留時間關聯式﹐即
Y(90%CH3OH) = －0.3283c + 0.487 0cv－0.154 2cv ﹐其相關係數 (r)
高達 0.991。此結果可將其應用在對其他有機磷殺蟲劑於該移動相的層析
系統中滯留時間的推測。以有機磷殺蟲劑抑制膽鹼酯的情形﹐做為量化結
構及生物活性關聯性研究生物活性指標﹐亦可以用分子連接值做為量化有
機磷殺蟲劑化學結構的方法﹐建立一個可以準確預測有機磷殺蟲劑抑制酵
素情形的數學式﹐本研究獲得一關係式﹐即 Y(pI50) = 0.149 1c ﹐其相
關係數 r為 0.927﹐可預測有機磷殺蟲劑對酵素的抑制。在建立有機磷殺
蟲劑對吳郭魚毒性關聯式時﹐分別以其在層析系統中的滯留時間及對膽鹼
酯酵素抑制程度做為量化化合物的參數﹐可據以建立有機磷殺蟲魚毒性量
化結構關聯式﹐結果獲得一準確性極高的多變數關聯式﹐即 Y(log(
LC50)) = 4.306X(I50) +1.295X(90%MeOH) －0.302X(80%MeOH)﹐其相關
係數 r = 0.989。藉由對致毒過程的了解﹐此式中顯現出有機磷殺蟲劑在
層析系統中的滯留時間及其對酵素的抑制情況隱藏著其生物毒性強弱的訊
息。由此關係式顯示若欲獲得有機磷殺蟲劑之魚毒性強弱﹐可省去繁複的
生物檢定試驗﹐而代之以測定其滯留時間及對酵素活性抑制情形來表示。
以分子連接值為量化有機磷殺蟲劑化學結構的方式﹐所建立之有機磷殺蟲
劑魚毒性強弱關聯式﹐同樣的可以有準確的預測結果﹐此關係式為 Y(
log(LC50)) = 0.217 0cv ﹐其相關係數 r = 0.976。顯示透過數學方法
計算化合物結構的分子連接值﹐即可準確表示出該結構式之魚毒性的大小
。因此分子連接值應可做為化學物的一種特性值﹐藉由此數值可方便而直
接的透露出隱藏在化學結構中包括毒性等生物活性在內的某些訊息。
A quantitative structure-retention relationships (QSRR) of
twenty-fiveorganophosphorus insecticides could be established
by the determination ofretention time of organophosphorus
insecticide in high performance liquid chromatography and
calculation of their chemical structure parameter. Reverse
phase column was used for chromatography and structure
parameter was quantified with molecular connectivity indices.
The best relationship between the retention time and molecular
connectivity indices was found by using methanol : water = 9 :
1 as the mobile phase in the HPLC, the quantitative structure-
retention relationship with a correlation coefficient (r) of
0.991 are : Y(90%CH3OH) =－0.328 3c＋0.487 0cv－0.154 2cv In
the other hand, the biological activity which inhibiting 50% of
enzyme activity (I50) were also exhibited a close relationship
to the quantitative structure. A quantitative structure-
activity relationship (QSAR) with correlation coefficient ( r )
of 0.927 was found as: Y(pI50)=0.149 1c In addition, when
examine the relationship between of biological activity, LC50
and I50, for the chemicals with their retention time in HPLC, a
multiple linear regression equation with the correlation
coefficient of 0.989 are observed as: Y(log(LC50)) = 4.306X(
I50) + 1.295X(90%MeOH) - 0.302X(80%MeOH) This relationships
imply that some information about the toxicity of
organophosphorus insecticides may be hide in the
chromatographical retention time and enzyme inhibition.
Besides, using molecular connectivity indices to predict the
toxicity of organophosphorus to fish were also established in
this study. Following equation with correlation coefficient
0.976 are suitable. Y(log(LC50)) = 0.217 0cv Bioactivity of a
chemicals seem to be predictable with sturcture molecular
connectivity indices.
| Identifer | oai:union.ndltd.org:TW/084NTU00406008 |
| Date | January 1996 |
| Creators | Yen,Jui-Hung, 顏瑞泓 |
| Contributors | Wang,Yei-Shung, 王一雄 |
| Source Sets | National Digital Library of Theses and Dissertations in Taiwan |
| Language | zh-TW |
| Detected Language | English |
| Type | 學位論文 ; thesis |
| Format | 110 |
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