New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed t...New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed to build two relationship models between the structures and octanol/water partition coefficients（LogP） of the compounds. The modeling correlation coefficients（R） were 0.976 and 0.922, and the ＂leave one out＂ cross validation correlation coefficients（R（CV）） were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.展开更多
The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^...The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^＊＊ level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter （molecular surface area （MA） and the energy of the highest occupied molecular orbital （EaoMo）） quantitative structure-property relationship （QSPR） model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square （r^2） is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors （VIF） and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.展开更多
Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation betwee...Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.展开更多
Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0...Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient （lgKow） were developed using the structural and thermodynamic parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient （R^2） was 0.9452 and the cross-validation squared correlation coefficient （Rcv^2） 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor （VIF） and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.展开更多
Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, ...Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.展开更多
A shake-flask method was used to determine 1-octanol/water partition coefficients of ofloxacin, norfloxacin, lomefloxacin, ciprofloxacin, pefloxacin and pipemidic acid from 293.15 K to 323.15 K. The results show that ...A shake-flask method was used to determine 1-octanol/water partition coefficients of ofloxacin, norfloxacin, lomefloxacin, ciprofloxacin, pefloxacin and pipemidic acid from 293.15 K to 323.15 K. The results show that 1-octanol/water partition coefficient of each quinolone increased with the increase of temperature. Based on the fluid phase equilibrium theory, the thermodynamic relationship of 1-octanol/water partition coefficient depending on the temperature was proposed, and the changes of enthalpy, entropy, and Gibbs free energy for quinolones partitioning in 1-octanol/water were determined, respectively. Quinolones molecules partitioning in 1-octanol/water was mainly an entropy driving process, during which the order degree of system decreased. The temperature effects of 1-octanol/water partition coefficient were investigated. The results show that its magnitude is the same as the values in the literature.展开更多
Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-para...Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.展开更多
Octanol/water partition coefficient （Kow） is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship （QSPR） studies were...Octanol/water partition coefficient （Kow） is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship （QSPR） studies were performed to estimate and predict the lgK ow of substituted anilines. 2D method （multiple linear regression, MLR） and 3D method （comparative molecular field analysis, CoMFA） were applied in this study. Successful 2D and 3D models yielded the correlation coefficient （R2） values of 0.981 and 0.966 and the Leave-One-Out （LOO） cross-validated correlation coefficient （q2） values of 0.933 and 0.820, respectively. The developed models have a highly predictive ability in both internal and external validation. In addition, the results were interpreted in terms of physical and chemical meanings of descriptors and field contribution maps. It showed that the steric and electrostatic properties are the primary factors that govern the lgK ow of substituted anilines. The information obtained from the QSPR models would be helpful to the interpretation of structural features pertinent to the lgK ow of substituted anilines, which may be helpful in estimating the organic compounds＇ potential harm to the environment.展开更多
Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or ...Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or intentional releases, leaking landfills or leaking underground and above-ground storage tanks. Once these contaminants are present near or beneath buildings, they may move as a vapour through soil gas and enter the building. A large number of vapour intrusion (VI) algorithms have been published in peer-reviewed publications that link indoor VOC concentrations to the contamination of soils. These models typically include phase partitioning calculations of VOC based on Henry’s law to estimate the concentration of a particular contaminant in soil gas. This paper presents the results from a series of laboratory experiments concerning the use of the Henry’s Law constant for the calculation of toluene concentrations in equilibrium between ground water and soil air. A series of column experiments were conducted with various toluene concentrations in artificial (ground) water to contrast the predicted and observed (soil) air concentrations. The experiments which exclude soil material show a toluene fugacity behaviour roughly in line with Henry’s law whereas the experiments which include soil material result in equilibrium soil concentrations which were around one order-of-magnitude lower than was expected from a Henry Law-based estimation. It is concluded that for toluene inclusion of Henry’s Law in VI algorithms does not provide an adequate description of volatilisation in soils and may lead to an overestimation of health risk. Instead, a model based on a simple description of the relevant intermolecular interactions could be explored.展开更多
Troxerutin fatty acid esters were prepared using troxerutin and fatty acid vinyl esters as substrates in pyridine through enzymatic route. The structures of as-prepared compounds were identified by FT-TR, NMR, and ESI...Troxerutin fatty acid esters were prepared using troxerutin and fatty acid vinyl esters as substrates in pyridine through enzymatic route. The structures of as-prepared compounds were identified by FT-TR, NMR, and ESI-HRMS. Using alkaline protease(≥30 mg/mL) as enzyme, maximum yields reached 58% at 3:1(vinyl hexanoate to troxerutin) in pyridine(water content ≤1%). The yields gradually declined as chain length of acyl donors rose. The antioxidation abilities of the as-obtained compounds were confirmed by both DPPH free radical scavenging and potassium ferricyanide reduction methods. The antioxidation ability of troxerutin fatty acid esters was found lower than that of troxerutin. However, the logP values of troxerutin fatty acid esters varied from 0.15 to 1.94, suggesting that troxerutin fatty acid esters had better lipophilicity than troxerutin(logP =-2.12) when compared to their oil-water distribution coefficients. Overall, these findings look promising as reference for further development of future troxerutin.展开更多
The Ordos Basin is the largest continental multi-energy mineral basin in China,which is rich in coal,oil and gas,and uranium resources.The exploitation of mineral resources is closely related to reservoir water.The ch...The Ordos Basin is the largest continental multi-energy mineral basin in China,which is rich in coal,oil and gas,and uranium resources.The exploitation of mineral resources is closely related to reservoir water.The chemical properties of reservoir water are very important for reservoir evaluation and are significant indicators of the sealing of reservoir oil and gas resources.Therefore,the caprock of the Chang 6 reservoir in the Yanchang Formation was evaluated.The authors tested and analyzed the chemical characteristics of water samples selected from 30 wells in the Chang 6 reservoir of Ansai Oilfield in the Ordos Basin.The results show that the Chang 6 reservoir water in Ansai Oilfield is dominated by calcium-chloride water type with a sodium chloride coefficient of generally less than 0.5.The chloride magnesium coefficients are between 33.7 and 925.5,most of which are greater than 200.The desulfurization coefficients range from 0.21 to 13.4,with an average of 2.227.The carbonate balance coefficients are mainly concentrated below 0.01,with an average of 0.008.The calcium and magnesium coefficients are between 0.08 and 0.003,with an average of 0.01.Combined with the characteristics of the four-corner layout of the reservoir water,the above results show that the graphics are basically consistent.The study indicates that the Chang 6 reservoir in Ansai Oilfield in the Ordos Basin is a favorable block for oil and gas storage with good sealing properties,great preservation conditions of oil and gas,and high pore connectivity.展开更多
Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relation...Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.展开更多
The volatile constituents of the essential oil of Hymenocrater longiflorus Benth. growing wild in Kurdistan-Iran were investigated using the GC and GC/MS techniques. Fifteen compounds, representing twenty (97.03%) of ...The volatile constituents of the essential oil of Hymenocrater longiflorus Benth. growing wild in Kurdistan-Iran were investigated using the GC and GC/MS techniques. Fifteen compounds, representing twenty (97.03%) of the total oil were identified. The main components were: α- Pinene (22.47%), β-Caryophyllene (18.05%), β- Eudesmol (14.92%), α-Copaene (9.84%), γ-Elemene (6.79%), δ-Cadine-ne (6.13%), (–)Bornyl acetate (5.61%), α-Amorphene (3.84%), α-Fen- chyl acetate (2.35%) and β-Pinene (2.07%). Some of the physicochemical properties like the logarithm of calculated Octanol-Water partitioning coefficients (log Kow), total biodegradation and (TBd in mol/h and gr./h), water solubility (Sw, mg.L-1 at 25oC) and median lethal concentration 50 (LC50) were calculated for the 15 com- ponents of Hymenocrater longiflorus Benth.展开更多
基金supported by the Youth Foundation of Education Bureau,Sichuan Province(13ZB0003)
文摘New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed to build two relationship models between the structures and octanol/water partition coefficients（LogP） of the compounds. The modeling correlation coefficients（R） were 0.976 and 0.922, and the ＂leave one out＂ cross validation correlation coefficients（R（CV）） were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)
文摘The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^＊＊ level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter （molecular surface area （MA） and the energy of the highest occupied molecular orbital （EaoMo）） quantitative structure-property relationship （QSPR） model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square （r^2） is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors （VIF） and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)(2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.
基金Supported by the Key Program of National Natural Science Foundation of China (No. 20737001)the National Science Foundation for Post-doctoral Scientists of China (No. 2003033486)
文摘Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient （lgKow） were developed using the structural and thermodynamic parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient （R^2） was 0.9452 and the cross-validation squared correlation coefficient （Rcv^2） 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor （VIF） and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.
基金the State Science Foundation of China (No. 20477018)
文摘Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.
基金Supported by the Natural Science Foundation of Henan Province,China(No.0611033400)
文摘A shake-flask method was used to determine 1-octanol/water partition coefficients of ofloxacin, norfloxacin, lomefloxacin, ciprofloxacin, pefloxacin and pipemidic acid from 293.15 K to 323.15 K. The results show that 1-octanol/water partition coefficient of each quinolone increased with the increase of temperature. Based on the fluid phase equilibrium theory, the thermodynamic relationship of 1-octanol/water partition coefficient depending on the temperature was proposed, and the changes of enthalpy, entropy, and Gibbs free energy for quinolones partitioning in 1-octanol/water were determined, respectively. Quinolones molecules partitioning in 1-octanol/water was mainly an entropy driving process, during which the order degree of system decreased. The temperature effects of 1-octanol/water partition coefficient were investigated. The results show that its magnitude is the same as the values in the literature.
基金the China Post Doctoral Research Fund (No. 2003033486)
文摘Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.
基金Supported by the NNSF of China (No. 20737001)Program for Environment Protection in Jiangsu Province (201140)
文摘Octanol/water partition coefficient （Kow） is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship （QSPR） studies were performed to estimate and predict the lgK ow of substituted anilines. 2D method （multiple linear regression, MLR） and 3D method （comparative molecular field analysis, CoMFA） were applied in this study. Successful 2D and 3D models yielded the correlation coefficient （R2） values of 0.981 and 0.966 and the Leave-One-Out （LOO） cross-validated correlation coefficient （q2） values of 0.933 and 0.820, respectively. The developed models have a highly predictive ability in both internal and external validation. In addition, the results were interpreted in terms of physical and chemical meanings of descriptors and field contribution maps. It showed that the steric and electrostatic properties are the primary factors that govern the lgK ow of substituted anilines. The information obtained from the QSPR models would be helpful to the interpretation of structural features pertinent to the lgK ow of substituted anilines, which may be helpful in estimating the organic compounds＇ potential harm to the environment.
文摘Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or intentional releases, leaking landfills or leaking underground and above-ground storage tanks. Once these contaminants are present near or beneath buildings, they may move as a vapour through soil gas and enter the building. A large number of vapour intrusion (VI) algorithms have been published in peer-reviewed publications that link indoor VOC concentrations to the contamination of soils. These models typically include phase partitioning calculations of VOC based on Henry’s law to estimate the concentration of a particular contaminant in soil gas. This paper presents the results from a series of laboratory experiments concerning the use of the Henry’s Law constant for the calculation of toluene concentrations in equilibrium between ground water and soil air. A series of column experiments were conducted with various toluene concentrations in artificial (ground) water to contrast the predicted and observed (soil) air concentrations. The experiments which exclude soil material show a toluene fugacity behaviour roughly in line with Henry’s law whereas the experiments which include soil material result in equilibrium soil concentrations which were around one order-of-magnitude lower than was expected from a Henry Law-based estimation. It is concluded that for toluene inclusion of Henry’s Law in VI algorithms does not provide an adequate description of volatilisation in soils and may lead to an overestimation of health risk. Instead, a model based on a simple description of the relevant intermolecular interactions could be explored.
基金financially supported by Science and Technology Department of Henan Province (No. 132102310028)the Program for Innovative Research Team from Zhengzhou (No. 131PCXTD605)
文摘Troxerutin fatty acid esters were prepared using troxerutin and fatty acid vinyl esters as substrates in pyridine through enzymatic route. The structures of as-prepared compounds were identified by FT-TR, NMR, and ESI-HRMS. Using alkaline protease(≥30 mg/mL) as enzyme, maximum yields reached 58% at 3:1(vinyl hexanoate to troxerutin) in pyridine(water content ≤1%). The yields gradually declined as chain length of acyl donors rose. The antioxidation abilities of the as-obtained compounds were confirmed by both DPPH free radical scavenging and potassium ferricyanide reduction methods. The antioxidation ability of troxerutin fatty acid esters was found lower than that of troxerutin. However, the logP values of troxerutin fatty acid esters varied from 0.15 to 1.94, suggesting that troxerutin fatty acid esters had better lipophilicity than troxerutin(logP =-2.12) when compared to their oil-water distribution coefficients. Overall, these findings look promising as reference for further development of future troxerutin.
基金supported by the Jiangsu Natural Science Foundation project(SBK2021045820)the Chongqing Natural Science Foundation general Project(cstc2021jcyj-msxmX0624)+1 种基金the Graduate Innovation Program of China University of Mining and Technology(2022WLKXJ002)the Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX22_2600).
文摘The Ordos Basin is the largest continental multi-energy mineral basin in China,which is rich in coal,oil and gas,and uranium resources.The exploitation of mineral resources is closely related to reservoir water.The chemical properties of reservoir water are very important for reservoir evaluation and are significant indicators of the sealing of reservoir oil and gas resources.Therefore,the caprock of the Chang 6 reservoir in the Yanchang Formation was evaluated.The authors tested and analyzed the chemical characteristics of water samples selected from 30 wells in the Chang 6 reservoir of Ansai Oilfield in the Ordos Basin.The results show that the Chang 6 reservoir water in Ansai Oilfield is dominated by calcium-chloride water type with a sodium chloride coefficient of generally less than 0.5.The chloride magnesium coefficients are between 33.7 and 925.5,most of which are greater than 200.The desulfurization coefficients range from 0.21 to 13.4,with an average of 2.227.The carbonate balance coefficients are mainly concentrated below 0.01,with an average of 0.008.The calcium and magnesium coefficients are between 0.08 and 0.003,with an average of 0.01.Combined with the characteristics of the four-corner layout of the reservoir water,the above results show that the graphics are basically consistent.The study indicates that the Chang 6 reservoir in Ansai Oilfield in the Ordos Basin is a favorable block for oil and gas storage with good sealing properties,great preservation conditions of oil and gas,and high pore connectivity.
基金This work was supported by the China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.
文摘The volatile constituents of the essential oil of Hymenocrater longiflorus Benth. growing wild in Kurdistan-Iran were investigated using the GC and GC/MS techniques. Fifteen compounds, representing twenty (97.03%) of the total oil were identified. The main components were: α- Pinene (22.47%), β-Caryophyllene (18.05%), β- Eudesmol (14.92%), α-Copaene (9.84%), γ-Elemene (6.79%), δ-Cadine-ne (6.13%), (–)Bornyl acetate (5.61%), α-Amorphene (3.84%), α-Fen- chyl acetate (2.35%) and β-Pinene (2.07%). Some of the physicochemical properties like the logarithm of calculated Octanol-Water partitioning coefficients (log Kow), total biodegradation and (TBd in mol/h and gr./h), water solubility (Sw, mg.L-1 at 25oC) and median lethal concentration 50 (LC50) were calculated for the 15 com- ponents of Hymenocrater longiflorus Benth.
