Simulation of estrogen transport and behavior in laboratory soil columns using a cellular automata model

A cellular automata model (CA model) was used to simulate the soil column leaching process of estrogens during the processes of migration and transformation. The results of the simulated leaching experiment showed that the first-order degradation rates of 17α-ethynylestradiol (EE2), 17β-estradiol (E2) and estrone (E1) were 0.131 h− 1 for E2, 0.099 h− 1 for E1 and 0.064 h− 1 for EE2 in the EE2 and E2 leaching process, and the first-order sorption rates were 5.94 h− 1 for E2, 5.63 h− 1 for EE2, 3.125 h− 1 for E1. Their sorption rates were positively correlated with the n-octanol/water partition coefficients. When the diffusion rate was low, its impact on the simulation results was insignificant. The increase in sorption and degradation rates caused the decrease in the total estrogens that leached. In addition, increasing the sorption rate could delay the emerging time of the maximum concentration of estrogen that leached, whereas increasing the degradation rate could shorten the emerging time of the maximum concentration of estrogen that leached. The comparison made between the experimental data and the simulation results of the CA model and the HYDRUS-1D software showed that the establishment of one-component and multi-component CA models could simulate EE2 and E2 soil column leaching processes, and the CA models achieve an intuitive, dynamic, and visual simulation.

► Achieved a dynamic and visual simulation of estrogens in soil column leaching process
► Simulated the migration, sorption, and transformation of estrogens in soil
► Verified the effectiveness of the model using the measured data
► Obtained parameter value in the real soil column leaching process
► Investigated the model parameters on the effect of the model output