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

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).