Journal
ENVIRONMENTAL POLLUTION
Volume 286, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.envpol.2021.117200
Keywords
Photodegradation; Tetracycline; QSAR model; LMWOAs
Categories
Funding
- National Key Research and Development Program of China [2019YFC1803404]
- Natural Science Foundation of China [21677013, 21876012]
- Interdiscipline Research Funds of Beijing Normal University
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The research focused on the effect of LMWOAs on the photodegradation kinetics of tetracycline and the development of a QSAR model. Results showed that TC photodegradation in the presence of LMWOAs followed pseudo-first-order kinetics, and a QSAR model with high reliability and accuracy was established by using 25 theoretical molecular descriptors.
As the ubiquitous active components in aquatic environments, low molecular weight organic acids (LMWOAs) have a large influence on the environmental behaviors of contaminants. This research was focused on the effect of different LMWOAs including 11 aliphatic acids and 7 aromatic acids on the photodegradation kinetics of tetracycline (TC), and the development of quantitative structure-activity relationship (QSAR) model. Results showed that TC photodegradation in the presence of LMWOAs fitted pseudo-first-order photolysis kinetics, and the observed photolysis rate constant (k(obs)) varied from 0.077 to 0.331 h(-1). The QSAR model was developed by partial-least-squares (PLS) with using a sequential approach with 25 theoretical molecular descriptors. Four descriptors including E-LUMO-E-HOMO, E-LUMO, CCR and Q(max) were found to mechanistically and statistically affect k(obs). The high cross validated regression coefficient (Q(cum)(2), 0.898) and high correlation coefficient (R-2, 0.908) indicated significantly goodness-of-fit and high robustness of the model. The predicted and observed values with high agreement in the defined applicability domain featured accuracy and feasibility of model. This work provided a robust predictive method for estimating the TC photodegradation in the presence of different structures of LMWOAs.
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