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January 1, 1998Journal of the Chemical Society Perkin Transactions 2

Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells

Litai Zhang Hua Gao Corwin Hansch Cynthia Dias Selassie

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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.

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Zhang et al. (1998) studied this question.

synapsesocial.com/papers/6a9d7a1a894d4c85b98b12a1 https://doi.org/10.1039/a801684d

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