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

作者：Shi J Q; Cheng J; Wang F Y; Flamm Alison; Wang Z Y^*; Yang X; Gao S X

来源：Ecotoxicology and Environmental Safety, 2012, 78: 134-141.

DOI：10.1016/j.ecoenv.2011.11.024

• Acute toxicity (-log EC50)
• n-octanol/water partition coefficient
• (log K-ow)
• Thiophenol derivatives
• Comparative molecular field analysis (CoMFA)
• Comparative molecular similarity index analysis (CoMSIA)

The acute toxicity (-log 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 - log 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 -log 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.

• 出版日期2012-4-1
• 单位南京大学