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

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

Ecotoxicology and environmental safety (2011-12-14)
J-Q Shi, J Cheng, F-Y Wang, Alison Flamm, Z-Y Wang, X Yang, S-X Gao
ABSTRACT

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.

MATERIALS
Product Number
Brand
Product Description

Supelco
Thiophenol, analytical standard
Sigma-Aldrich
Sodium thiophenolate, technical grade, 90%