18 Physicochemical and quantum chemical parameters of 12 kinds of chlorophenols are calculated in this paper. QSBR （quantitative structure-biodegradability relationship） study is performed using simca statistical so...18 Physicochemical and quantum chemical parameters of 12 kinds of chlorophenols are calculated in this paper. QSBR （quantitative structure-biodegradability relationship） study is performed using simca statistical software by PLS regression analysis method on anaerobic biodegradation data （logKb）, and the QSBR model is developed with favorable prediction. The model shows that the size and energy of the molecule are the dominant factors affecting the anaerobic biodegradation of chlorophenols. And the degradation rate constants （logKb） increase with the increase of core-core repulsion （CCR）, average molecular polarizability （α）, total surface area （TSA）, heat of formation （HOF） and total energy （TE）. while decrease with the increase of molecular connectivity index （^1X^V）, relative molecular mass （Mw） and electronic energy （EE）.展开更多
Structural and thermodynamic parameters of 16 chloro-phenol compounds in water solution were calculated and fully optimized by using Onsager model in self-consistent reaction field（SCRF） based on the B3LYP/6-311G＊...Structural and thermodynamic parameters of 16 chloro-phenol compounds in water solution were calculated and fully optimized by using Onsager model in self-consistent reaction field（SCRF） based on the B3LYP/6-311G＊＊ level.These quantum chemical parameters were used as theoretical descriptors to correlate with the experimental biodegradation rate constant（Kb） of 16 compounds by stepwise multiple linear regression.As a result,a three-parameter model including molecular average polarizability（α）,entropy（Sθ）,and molar heat capacity at constant volume（CVθ） were established for Kb prediction,which was proposed with correlation coefficient R2 = 0.894.α exhibits the most significant effect on Kb.Variance analysis and standard t-value test were applied to validate the model.As expected,this model exhibits good robustness and prediction ability,which can be used in Kb prediction of analogs.展开更多
An acclimatized mixed microbial culture,predominantly Pseudomonas sp.,was enriched from a sewage treatment plant,and its potential to simultaneously degrade mixtures of phenol and m-cresol was investigated during its ...An acclimatized mixed microbial culture,predominantly Pseudomonas sp.,was enriched from a sewage treatment plant,and its potential to simultaneously degrade mixtures of phenol and m-cresol was investigated during its growth in batch shake flasks.A 22 full factorial design with the two substrates at two different levels and different initial concentration ranges(low and high),was employed to carry out the biodegradation experiments.The substrates phenol and m-cresol were completely utilized within 21 h when ...展开更多
Phenol is an important commodity for the chemical industry, used for many processes and deemed to be a major pollutant due its xenobiotic nature and high toxicity. For the purpose of phenol bioremediation a biotechnol...Phenol is an important commodity for the chemical industry, used for many processes and deemed to be a major pollutant due its xenobiotic nature and high toxicity. For the purpose of phenol bioremediation a biotechnological set up consisting of a continuous packed column bioreactor with Candida tropicalis adhered onto activated carbon beads has been previously described. In this work, we show how the integration of available experimental data of such a biotechnological set up into a mathematical model, can lead both to a better comprehension of the underlying physiological mechanisms operating in the cell culture, and to the identification of the system parameters optimum performance. The model so constructed describes the dynamics of phenol uptake and growth rates by the adhered and suspended biomass;the lethality rates;the adhered biomass removal into suspension or adherence onto carbon beads rates and the phenol and biomass (adhered and suspended) concentrations. It also serves to identify different physiological states for the adhered and the suspended biomass;its predictions being verified by comparing with experimental observations. Based on the model description, different optimization strategies are proposed, some of which have been experimentally tested, encompassing changes in bioreactor operation conditions, process development and strain development.展开更多
Participation of Pseudomonas putida-derived methyl phenol（dmp） operon and Dmp R protein in the biodegradation of phenol or other harmful, organic, toxic pollutants was investigated at a molecular level. Documentatio...Participation of Pseudomonas putida-derived methyl phenol（dmp） operon and Dmp R protein in the biodegradation of phenol or other harmful, organic, toxic pollutants was investigated at a molecular level. Documentation documents that P. putida has Dmp R protein which positively regulates dmp operon in the presence of inducers; like phenols. From the operon,phenol hydroxylase encoded by dmp N gene, participates in degrading phenols after dmp operon is expressed. For the purpose, the 3-D models of the four domains from Dmp R protein and of the DNA sequences from the two Upstream Activation Sequences（UAS）present at the promoter region of the operon were demonstrated using discrete molecular modeling techniques. The best modeled structures satisfying their stereo-chemical properties were selected in each of the cases. To stabilize the individual structures, energy optimization was performed. In the presence of inducers, probable interactions among domains and then the two independent DNA structures with the fourth domain were perused by manifold molecular docking simulations. The complex structures were made to be stable by minimizing their overall energy. Responsible amino acid residues, nucleotide bases and binding patterns for the biodegradation, were examined. In the presence of the inducers, the biodegradation process is initiated by the interaction of phe50 from the first protein domain with the inducers. Only after the interaction of the last domain with the DNA sequences individually, the operon is expressed. This novel residue level study is paramount for initiating transcription in the operon; thereby leading to expression of phenol hydroxylase followed by phenol biodegradation.展开更多
苯酚是一种重要的化工原料并广泛存在于工业废水中,随着各国对苯酚生物毒性的认识,排放标准日益提高。生物法作为一种高效、低成本、不易二次污染的方法常用于含酚的废水处理。但是可降解苯酚的微生物筛选却是一个复杂繁琐的过程。衰减...苯酚是一种重要的化工原料并广泛存在于工业废水中,随着各国对苯酚生物毒性的认识,排放标准日益提高。生物法作为一种高效、低成本、不易二次污染的方法常用于含酚的废水处理。但是可降解苯酚的微生物筛选却是一个复杂繁琐的过程。衰减全反射傅里叶红外光谱(attenuated total reflection Fourier transform infrared,ATR-FTIR)技术是一种高效、快捷、高指纹特性的物理检测技术,主成分分析联用最小偏二乘法(principal component analysis-partial least squares,PCA-PLS)是一种有效提取特征指纹峰并建立模型的方法,该实验联合ATR-FTIR检测技术和PCA-PLS统计方法建立苯酚浓度与吸光度模型,可以快速检测固体培养基中底物浓度。实验建立模型判定系数可以达到99.5%,预测集的判定系数可以到达99.4%,说明模型具有较高的拟合性和推广性。通过模型可以预测出菌株降解后固体培养基底物浓度,筛选出可降解苯酚功能微生物,传统的液体培养并采用气相色谱检测残留苯酚浓度筛选出的结果与ATR-FTIR方法筛选出结果进行对比发现,得到相同的筛选结果。结果表明ATR-FTIR联合PCA-PLS建立高拟合度模型,可以快速检测固体培养基底物浓度,从而达到快速筛选可降解苯酚菌的目的,这种方法可以应用到其他有特征指纹峰的底物中,ATR-FTIR是一种可以广泛应用到功能微生物筛选的快速检测方法。展开更多
基金This work was supported by the National Natural Science Foundation of China (No. 20477034) and the Education Foundation of Hunan Province (No. 04C750).
文摘18 Physicochemical and quantum chemical parameters of 12 kinds of chlorophenols are calculated in this paper. QSBR （quantitative structure-biodegradability relationship） study is performed using simca statistical software by PLS regression analysis method on anaerobic biodegradation data （logKb）, and the QSBR model is developed with favorable prediction. The model shows that the size and energy of the molecule are the dominant factors affecting the anaerobic biodegradation of chlorophenols. And the degradation rate constants （logKb） increase with the increase of core-core repulsion （CCR）, average molecular polarizability （α）, total surface area （TSA）, heat of formation （HOF） and total energy （TE）. while decrease with the increase of molecular connectivity index （^1X^V）, relative molecular mass （Mw） and electronic energy （EE）.
基金Supported by the State Key Program of NNSFC (No. 20737001)NNSFC (No. 20977044)
文摘Structural and thermodynamic parameters of 16 chloro-phenol compounds in water solution were calculated and fully optimized by using Onsager model in self-consistent reaction field（SCRF） based on the B3LYP/6-311G＊＊ level.These quantum chemical parameters were used as theoretical descriptors to correlate with the experimental biodegradation rate constant（Kb） of 16 compounds by stepwise multiple linear regression.As a result,a three-parameter model including molecular average polarizability（α）,entropy（Sθ）,and molar heat capacity at constant volume（CVθ） were established for Kb prediction,which was proposed with correlation coefficient R2 = 0.894.α exhibits the most significant effect on Kb.Variance analysis and standard t-value test were applied to validate the model.As expected,this model exhibits good robustness and prediction ability,which can be used in Kb prediction of analogs.
文摘An acclimatized mixed microbial culture,predominantly Pseudomonas sp.,was enriched from a sewage treatment plant,and its potential to simultaneously degrade mixtures of phenol and m-cresol was investigated during its growth in batch shake flasks.A 22 full factorial design with the two substrates at two different levels and different initial concentration ranges(low and high),was employed to carry out the biodegradation experiments.The substrates phenol and m-cresol were completely utilized within 21 h when ...
文摘Phenol is an important commodity for the chemical industry, used for many processes and deemed to be a major pollutant due its xenobiotic nature and high toxicity. For the purpose of phenol bioremediation a biotechnological set up consisting of a continuous packed column bioreactor with Candida tropicalis adhered onto activated carbon beads has been previously described. In this work, we show how the integration of available experimental data of such a biotechnological set up into a mathematical model, can lead both to a better comprehension of the underlying physiological mechanisms operating in the cell culture, and to the identification of the system parameters optimum performance. The model so constructed describes the dynamics of phenol uptake and growth rates by the adhered and suspended biomass;the lethality rates;the adhered biomass removal into suspension or adherence onto carbon beads rates and the phenol and biomass (adhered and suspended) concentrations. It also serves to identify different physiological states for the adhered and the suspended biomass;its predictions being verified by comparing with experimental observations. Based on the model description, different optimization strategies are proposed, some of which have been experimentally tested, encompassing changes in bioreactor operation conditions, process development and strain development.
基金deeply indebted to DST-PURSE program 2012–2015 going on in Department of Biochemistry and Biophysics, University of Kalyani for providing different equipments and essential infrastructural supportDeep gratitude is extended to DBT sponsored Bioinformatics Infrastructure Facility in the Department of Biochemistry and Biophysics, University of Kalyani for the necessary support
文摘Participation of Pseudomonas putida-derived methyl phenol（dmp） operon and Dmp R protein in the biodegradation of phenol or other harmful, organic, toxic pollutants was investigated at a molecular level. Documentation documents that P. putida has Dmp R protein which positively regulates dmp operon in the presence of inducers; like phenols. From the operon,phenol hydroxylase encoded by dmp N gene, participates in degrading phenols after dmp operon is expressed. For the purpose, the 3-D models of the four domains from Dmp R protein and of the DNA sequences from the two Upstream Activation Sequences（UAS）present at the promoter region of the operon were demonstrated using discrete molecular modeling techniques. The best modeled structures satisfying their stereo-chemical properties were selected in each of the cases. To stabilize the individual structures, energy optimization was performed. In the presence of inducers, probable interactions among domains and then the two independent DNA structures with the fourth domain were perused by manifold molecular docking simulations. The complex structures were made to be stable by minimizing their overall energy. Responsible amino acid residues, nucleotide bases and binding patterns for the biodegradation, were examined. In the presence of the inducers, the biodegradation process is initiated by the interaction of phe50 from the first protein domain with the inducers. Only after the interaction of the last domain with the DNA sequences individually, the operon is expressed. This novel residue level study is paramount for initiating transcription in the operon; thereby leading to expression of phenol hydroxylase followed by phenol biodegradation.
基金Tianjin Science and Technology Support Program(13ZCZDSF00600)National Natural Science Foundation of China(31270050)
文摘苯酚是一种重要的化工原料并广泛存在于工业废水中,随着各国对苯酚生物毒性的认识,排放标准日益提高。生物法作为一种高效、低成本、不易二次污染的方法常用于含酚的废水处理。但是可降解苯酚的微生物筛选却是一个复杂繁琐的过程。衰减全反射傅里叶红外光谱(attenuated total reflection Fourier transform infrared,ATR-FTIR)技术是一种高效、快捷、高指纹特性的物理检测技术,主成分分析联用最小偏二乘法(principal component analysis-partial least squares,PCA-PLS)是一种有效提取特征指纹峰并建立模型的方法,该实验联合ATR-FTIR检测技术和PCA-PLS统计方法建立苯酚浓度与吸光度模型,可以快速检测固体培养基中底物浓度。实验建立模型判定系数可以达到99.5%,预测集的判定系数可以到达99.4%,说明模型具有较高的拟合性和推广性。通过模型可以预测出菌株降解后固体培养基底物浓度,筛选出可降解苯酚功能微生物,传统的液体培养并采用气相色谱检测残留苯酚浓度筛选出的结果与ATR-FTIR方法筛选出结果进行对比发现,得到相同的筛选结果。结果表明ATR-FTIR联合PCA-PLS建立高拟合度模型,可以快速检测固体培养基底物浓度,从而达到快速筛选可降解苯酚菌的目的,这种方法可以应用到其他有特征指纹峰的底物中,ATR-FTIR是一种可以广泛应用到功能微生物筛选的快速检测方法。
