Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Quantitative structure–biodegradability relationships for biokinetic parameter of polycyclic aromatic hydrocarbons
Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper,stepwise multiple linear regression analysis method was applied to establish quantitative structure biodegradability relationship（QSBR） between the chemical structure and a novel biodegradation activity index（qmax） of 20 polycyclic aromatic hydrocarbons（PAHs）. The frequency B3LYP/6-311＋G（2df,p） calculations showed no imaginary values, implying that all the structures are minima on the potential energy surface. After eliminating the parameters which had low related coefficient with qmax, the major descriptors influencing the biodegradation activity were screened to be Freq, D, MR, EHOMOand To IE. The evaluation of the developed QSBR mode, using a leave-one-out cross-validation procedure, showed that the relationships are significant and the model had good robustness and predictive ability. The results would be helpful for understanding the mechanisms governing biodegradation at the molecular level.
Quantitative structure–biodegradability relationships for biokinetic parameter of polycyclic aromatic hydrocarbons
Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper,stepwise multiple linear regression analysis method was applied to establish quantitative structure biodegradability relationship（QSBR） between the chemical structure and a novel biodegradation activity index（qmax） of 20 polycyclic aromatic hydrocarbons（PAHs）. The frequency B3LYP/6-311＋G（2df,p） calculations showed no imaginary values, implying that all the structures are minima on the potential energy surface. After eliminating the parameters which had low related coefficient with qmax, the major descriptors influencing the biodegradation activity were screened to be Freq, D, MR, EHOMOand To IE. The evaluation of the developed QSBR mode, using a leave-one-out cross-validation procedure, showed that the relationships are significant and the model had good robustness and predictive ability. The results would be helpful for understanding the mechanisms governing biodegradation at the molecular level.
Quantitative structure–biodegradability relationships for biokinetic parameter of polycyclic aromatic hydrocarbons
2015
Aufsatz (Zeitschrift)
Englisch
Biokinetic Studies on Degradation of Polycyclic Aromatic Hydrocarbons in Soil Slurry Reactors
| British Library Conference Proceedings | 1994
Biokinetic Studies on Degradation of Polycyclic Aromatic Hydrocarbons in Soil Slurry Reactors
| British Library Conference Proceedings | 1994
| Taylor & Francis Verlag | 2020