Quantitative Structure-Toxicity Relationship analysis of combined toxic effects of lignocellulose-derived inhibitors on bioethanol production

[Display omitted] •Different QSTR models were built for the first time to evaluate combined toxicity.•Molecular descriptors had strong correlations with the combined toxic effects.•The interactions were weak at low ferulic acid concentration.•QSTR models were more suitable for the prediction of simple additive effects. This study performed a Quantitative Structure-Toxicity Relationship (QSTR) model to evaluate the combined toxicity of lignocellulose-derived inhibitors on bioethanol production. Compared with all the control groups, the combined systems exhibited lower conductivity values, higher oxidation-reduction potential values, as well as maximum inhibition rates. These results indicated that the presence of combined inhibitors had a negative effect on the bioethanol fermentation process. Meanwhile, QSTR model was excellent for evaluating the combined toxic effects at lower ferulic acid concentration (([1:4] × IC50)) and (([1:1] × IC50)), due to higher R2 values (0.994 and 0.762), lower P values (0.000 and 0.023) and relative error values (less than 30%). The obtained results also showed that the combined toxic effects of ferulic acid and representative lignocellulose-derived inhibitors were relevant to different molecular descriptors. Meanwhile, the interactions of combined inhibitors were weaker when ferulic acid was at low concentration ([1:4] × IC50).