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The most toxic compound was α-naphthol, whereas the least toxic one was aniline. Results The compounds exhibited a reasonably wide range of algal toxicity. The energy of the lowest unoccupied molecular orbital (ELUMO) and the energy of the highest occupied molecular orbital (E) Were obtained from the ChemOffice 2004 program using the quantum chemical method MOPAC, and the frontier orbital energy gap (ΔE) was obtained. Methods Oxygen production was used as the response endpoint for assessing the toxic effects of chemicals on algal photosynthesis. Objective To measure the toxicity of phenol, aniline, and their derivatives to algae and to assess, model and predict the toxicity using quantitative structure-activity relationship (QSAR) method.
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