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首页> 外文期刊>Journal of Agricultural and Food Chemistry >Quantitative structure-fungitoxicity relationships of some monohydric alcohols
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Quantitative structure-fungitoxicity relationships of some monohydric alcohols

机译：一些一元醇的定量结构-真菌毒性关系

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摘要

fungitoxicity data of some monohydric alcohols on the mycelial growth inhibition of Colletotrichum gloeosporioides were subjected to quantitative structure -activity relationship (QSAR) studies. The very large variation in the median effective concentrations ranging from >24000 mg/L [pEC(50) (mol/L) = 0.1] in the case of methanol to <100 mg/L [pEC(50) (mol/L) = 3.27] in the case of citronellol was found to depend mainly on changes in calculated partition coefficients (CLogP) of the compounds. The other three factors that affected the variation in fungitoxicity are the number of hydrogen atoms on the carbon bearing the hydroxyl group (NH), which determines the class of the alcohol to be primary, secondary, or tertiary, the number of double bonds (N-=), and the branching of the alkyl moiety. Because many compounds in the set under study belonged to homologous series, there was a collinearity between CLogP values and Kier's molecular connectivity values (chi), which are usually used as branching indices. The problem of collinearity between CLogP values and branching indices was overcome by taking the relative molecular connectivity (chi(rel)) which is defined as the ratio of molecular connectivity of the alcohol under consideration to the molecular connectivity of the corresponding straight-chain primary alcohol with the same number of carbon atoms. Apart from the excellent correlations obtained in the equations, the credibility of the QSAR model could also be demonstrated by its application to published data taken from the literature.
机译：定量结构-活性关系（QSAR）研究了一些一元醇对炭疽菌炭疽菌菌丝体生长抑制的真菌毒性数据。在甲醇的情况下，中位有效浓度的变化范围非常大，从> 24000 mg / L [pEC（50）（mol / L）= 0.1]到<100 mg / L [pEC（50）（mol / L） [= 3.27]在香茅醇的情况下，发现其主要取决于化合物的计算分配系数（CLogP）的变化。影响真菌毒性变化的其他三个因素是带有羟基（NH）的碳上的氢原子数，它决定了醇的伯，仲或叔醇类别，即双键的数目（N -=），以及烷基部分的分支。由于研究中的许多化合物属于同源序列，因此CLogP值和Kier分子连接性值（chi）之间存在共线性，通常将其用作分支指数。通过采用相对分子连通性（chi（rel）），克服了CLogP值与支化指数之间的共线性问题，该相对分子连通性定义为所考虑的醇的分子连通性与相应的直链伯醇的分子连通性之比具有相同数量的碳原子。除了在等式中获得了极好的相关性之外，QSAR模型的可信度还可以通过将其应用于从文献中获取的公开数据来证明。

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