Acute toxicity and n-octanol/water partition coefficients of substituted thiophenols: Determination and QSAR analysis

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• 作者：J.-Q. Shi^a ; J. Cheng^a ; F.-Y. Wang^a ; Alison Flamm^b ; Z.-Y. Wang^a ; ^{wangzun315cn@163.com} ; X. Yang^a ; ^{radical@nju.edu.cn} ; S.-X. Gao^a
• 关键词：Acute toxicity (&minus ; log  ; EC50) ; n-octanol/water partition coefficient (log  ; Kow) ; Thiophenol derivatives ; Comparative molecular field analysis (CoMFA) ; Comparative molecular similarity index analysis (CoMSIA)
• 刊名：Ecotoxicology and Environmental Safety
• 出版年：2012
• 期刊代码：77_01476513
• 类别：env
• 出版时间：1 April, 2012
• 卷：78
• 期：Complete
• 页码：134-141
• 文件大小：567 K

摘要

The acute toxicity (鈭抣og EC₅₀) to Photobacterium phosphoreum and the n-octanol/water partition coefficient (log K_ow) of 31 kinds of substituted thiophenols were determined at 298.15 K. The 鈭抣og EC₅₀ values of studied chemicals are between 4.26 and 5.89. Their log K_ow values are between 1.34 and 4.02. Comparative molecular field (CoMFA) and comparative molecular similarity index analysis (CoMSIA) models established were successful in predicting 鈭抣og EC₅₀ and log K_ow values of halogenated, methylic, amino and methoxy thiophenols. The size of molecule is the main factor influencing the properties. No correlation was found between the properties and their structural and thermodynamic descriptors from DFT calculation.