Kinetic and mechanism insights into the degradation of venlafaxine by UV/chlorine process: A modelling study

• The combination of UV irradiation and chlorine significantly facilitated VEN degradation. • Kinecus software could simulated the VEN degradation well. • HO· was the dominant radical species responsible for the loss of VEN at acidic pH. • Transformation of VEN in UV/chlorine process can occur via four dominant reactions. • The toxicity of the products are generally lower than that of VEN. The presence of serotonin-norepinephrine reuptake inhibitors (SNRIs) such as venlafaxine (VEN) in surface waters has caused some concerns due to their harmful impacts on the human health and environment security. In the study, ultraviolet (UV) coupled with chlorine was developed for degrading VEN. Among the experiments, the UV/chlorine process demonstrated the highest performance in eliminating VEN. UV irradiation alone played a negligible role in VEN degradation. 39.56% of VEN was degraded by dark chlorination in 30 min, while 76.02% of VEN was decayed by UV/chlorine treatment within 30 min. Adding chlorine dosage and raising solution pH both facilitated the VEN removal. HCO 3 − , Cl − and HA inhibited VEN degradation during UV/chlorine treatment in accordance with predicted data. Furthermore, Kintecus software was applied to simulate the process of VEN degradation. Under UV/chlorine co-exposure, hydroxyl radical (HO·), chlorine and reactive chlorine species (RCS) were all proved to provide significant contribution to VEN oxidation. Note that both experimental and predicted contributions of HO· decreased as solution pH increased from 5.0 to 8.0. Four transformation pathways of VEN during UV/chlorine process were elucidated on basis of the DFT calculation and LC/MS analysis. Moreover, ECOSAR model program showed that UV/chlorine process reduced ecological toxicity of VEN obviously. Considering the influence of various factors, the most economical experimental conditions consist of chlorine (2.0–4.0 mg L −1 ) and pH (7.0–8.0).