Quantitative Structure-toxicity Relationship (QSTR) models were built to evaluate the toxicity of lignocellulose-derived phenolic inhibitors on the growth of Saccharomyces cerevisiae in a bioethanol production process. The established models were proved to be reliable after rigorous validation and showed values of R2 > 0.6 and Q2LOO > 0.5. They could provide accurate guidance for alleviating the most toxic inhibitors in pretreated lignocellulosic hydrolysates, thus facilitating bioethanol production. The results showed that the inhibitors that possessed unsaturated bonds, formyl groups and carbonyl group substituents showed obvious toxicity effects. The toxicity of the inhibitors with ortho-electron-withdrawing substituents was stronger than that of metra- or para-electron-donating substituents. Ferulic acid was chosen to analyze its toxicity in practical alkali-pretreated rice straw hydrolysates because of its strong toxicity and high concentration. The results showed that its toxicity was up to 82%, which was suggested to be dominantly detoxified in the bioethanol production process.
Keywords: Lignocellulose-derived inhibitors; QSTR; Toxicity evaluation; Toxicity mechanism.
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