Photocatalytic degradation and mineralization mechanism and toxicity assessment of antivirus drug acyclovir: Experimental and theoretical studies

- Photocatalytic degradation and mineralization of acyclovir were optimized by CCD.
- The predicted degradation kinetics of acyclovir were agreed with experimental one.
- The elimination of acyclovir and the formation of typical intermediate were modeled.
- The degradation mechanism of acyclovir was well confirmed theoretically.
- The acute toxicity increased at first and then decreased as TOC decreased.