10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships （QSBR） studies were performe...10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships （QSBR） studies were performed by the multiple linear regression （MLR）, principal component regression （PCR） and back propagation artificial neural network （BP-ANN）, respectively. The root mean square error （RMSE） of the training and validation sets of the BP-ANN model are 0.1363 and 0.0244, the mean absolute percentage errors （MAPE） are 0.1638 and 0.0326, the squared correlation coefficients （R^2） are 0.9853 and 0.9996, respectively. The results show that the BP-ANN model achieved a better prediction result than those of MLR and PCR. In addition, some insights into the structural factors affecting the aerobic biodegradation mechanism were discussed in detail.展开更多
The present study aimed to completely remove estrogens, including oestrone（E1）, oestradiol（E2）, oes-triol（E3）, 17a-ethinylestradiol（EE2） and bisphenol-A（BPA）, from soil using Pseudomonas putida（P., putida）...The present study aimed to completely remove estrogens, including oestrone（E1）, oestradiol（E2）, oes-triol（E3）, 17a-ethinylestradiol（EE2） and bisphenol-A（BPA）, from soil using Pseudomonas putida（P., putida）. A centralcomposite design was developed to determine the optimal conditions of three variables（ultrasonication time, quantityof P. putida, and concentration of added rhamnolipid） for the removal of the estrogens, and the biodegradation ratesof the estrogens were investigated under the optimum conditions. Moreover, a quantitative structure-biedegradationrelationship（QSBR） was used to analyze the effect of the estrogenic physicochemical properties on the enhancementof the biological degradation. The optimal conditions were an ultrasonication time of 3 min, a P. putida quantity of 8mL, and a rhamnolipid concentration of 100 mg/L. These conditions resulted in removal of 100%, 94.86%, 94.90%,96.56% and 94.56% of El, E2, EE2, BPA and E3, respectively after 7 d. The degradations were more rapid and com-plete than those reported in previous studies, indicating the suitability of the adaptation of P. putida to estrogen de-gradation under conditions of ultrasonic-assistance and adding rhamnolipid, improvement was particularly apparentfrom the complete degradation of E3. Based on a Pearson correlation analysis, the estrogen molecule polar surfacearea（PSA） and surface tension were significantly related to the biodegradation effect. An analysis of the QSBR modelwith the estrogen biodegradation rates as a dependent variable and the PSA and surface tension as independent va-riables indicated that larger PSA caused decreased estrogen biodegradation, while the biodegradation progress wasdominated by the surface tension of the estrogens. The interaction of PSA and surface tension had an antagonistic ef-fect on the biodegradation of estrogens. Therefore, rhamnolipid/ultrasonication can significantly improve the biode-gradation rates of oestrogens in soil, while simultaneously adjusting other environmental conditions would influenceand control the biodegradation processes of estrogens.展开更多
基金supported by the Natural Science Foundation of Fujian Province (D0710019)the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (09QZR07)
文摘10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships （QSBR） studies were performed by the multiple linear regression （MLR）, principal component regression （PCR） and back propagation artificial neural network （BP-ANN）, respectively. The root mean square error （RMSE） of the training and validation sets of the BP-ANN model are 0.1363 and 0.0244, the mean absolute percentage errors （MAPE） are 0.1638 and 0.0326, the squared correlation coefficients （R^2） are 0.9853 and 0.9996, respectively. The results show that the BP-ANN model achieved a better prediction result than those of MLR and PCR. In addition, some insights into the structural factors affecting the aerobic biodegradation mechanism were discussed in detail.
文摘The present study aimed to completely remove estrogens, including oestrone（E1）, oestradiol（E2）, oes-triol（E3）, 17a-ethinylestradiol（EE2） and bisphenol-A（BPA）, from soil using Pseudomonas putida（P., putida）. A centralcomposite design was developed to determine the optimal conditions of three variables（ultrasonication time, quantityof P. putida, and concentration of added rhamnolipid） for the removal of the estrogens, and the biodegradation ratesof the estrogens were investigated under the optimum conditions. Moreover, a quantitative structure-biedegradationrelationship（QSBR） was used to analyze the effect of the estrogenic physicochemical properties on the enhancementof the biological degradation. The optimal conditions were an ultrasonication time of 3 min, a P. putida quantity of 8mL, and a rhamnolipid concentration of 100 mg/L. These conditions resulted in removal of 100%, 94.86%, 94.90%,96.56% and 94.56% of El, E2, EE2, BPA and E3, respectively after 7 d. The degradations were more rapid and com-plete than those reported in previous studies, indicating the suitability of the adaptation of P. putida to estrogen de-gradation under conditions of ultrasonic-assistance and adding rhamnolipid, improvement was particularly apparentfrom the complete degradation of E3. Based on a Pearson correlation analysis, the estrogen molecule polar surfacearea（PSA） and surface tension were significantly related to the biodegradation effect. An analysis of the QSBR modelwith the estrogen biodegradation rates as a dependent variable and the PSA and surface tension as independent va-riables indicated that larger PSA caused decreased estrogen biodegradation, while the biodegradation progress wasdominated by the surface tension of the estrogens. The interaction of PSA and surface tension had an antagonistic ef-fect on the biodegradation of estrogens. Therefore, rhamnolipid/ultrasonication can significantly improve the biode-gradation rates of oestrogens in soil, while simultaneously adjusting other environmental conditions would influenceand control the biodegradation processes of estrogens.
