alexa Acute toxicity and n-octanol water partition coefficients of substituted thiophenols: determination and QSAR analysis.


Journal of Clinical Toxicology

Author(s): Shi JQ, Cheng J, Wang FY, Flamm A, Wang ZY

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The acute toxicity (-log EC(50)) to Photobacterium phosphoreum and the n-octanol/water partition coefficient (log K(ow)) of 31 kinds of substituted thiophenols were determined at 298.15K. The -log EC(50) 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 EC(50) 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.

This article was published in Ecotoxicol Environ Saf. and referenced in Journal of Clinical Toxicology

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