Skip to main content
. Author manuscript; available in PMC: 2020 Feb 19.
Published in final edited form as: Environ Sci Technol. 2019 Feb 8;53(4):2114–2123. doi: 10.1021/acs.est.8b05250

Figure 2. In silico predictions and in vitro incubations show that chiral PCBs are metabolized to hydroxylated metabolites by human CYP2A6, CYP2B6, and CYP2E1.

Figure 2.

ADMET Predictor and Metadrug software packages were initially used to predict human P450 isoforms involved in the metabolism of chiral PCBs. Metabolism studies with recombinant human P450 enzymes were performed to assess if the P450 isoforms identified in silico indeed form OH-PCBs. In vitro metabolism studies were carried out using the following incubation conditions: 50 µM PCB; 5-minute incubation at 37 ºC; 10 pmol/mL P450 content; see the Experimental Section for additional details.18,40 Data are presented as mean ± standard deviation, n = 3. a ✓ indicates that the OH-PCB metabolite was predicted to be formed. b In vitro metabolite formation rate (+) below 80 fmol/pmol P450/min, (++) between 80 and 180 fmol/pmol P450/min, (+++) between 180 and 420 fmol/pmol P450/min and (++++) above 420 fmol/pmol P450/min. c Experimental data for incubation with CYP2E1 for 60 min are shown. d Peak corresponding to this metabolite was below the limit of detection (LOD).