Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells
- 1 January 1998
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 11,p. 2553-2556
- https://doi.org/10.1039/a801684d
Abstract
Evidence is presented for a new type of phenol toxicity that is correlated with the parameter σ+ or HOMO–LUMO gap calculations. The correlation equation: log 1/C = –1.58σ+ + 0.21log P + 3.10 is based mostly on monosubstituted phenols, but more complex estrogenic phenols such as bisphenol A, diethylstilbestrol and estradiol are also well fit. Comparison with radical QSARs suggests that a radical mechanism may be involved.Keywords
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