A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. Th...A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.展开更多
The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal d...The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal decomposition temperatures of organic peroxides. The entire set of 38 organic peroxides was at random divided into a training set for model development and a prediction set for external model validation. The novel local molecular descriptors of AT1, AT2, AT3, AT4, AT5, AT6 and global molecular descriptor of ATC have been proposed in order to character organic peroxides’ molecular structures. An accurate quantitative structure-property relationship （QSPR） equation is developed for the thermal decomposition temperatures of organic peroxides. The statistical results showed that the QSPR model was obtained using the multiple linear regression （MLR） method with correlation coefficient （R）, standard deviation （S）, leave-one-out validation correlation coefficient （RCV） values of 0.9795, 6.5676 ℃ and 0.9328, respectively. The average absolute relative deviation （AARD） is only 3.86% for the experimental values. Model test by internal leave-one-out cross validation and external validation and molecular descriptor interpretation were discussed. Comparison with literature results demonstrated that novel local and global descriptors were useful molecular descriptors for predicting the thermal decomposition temperatures of organic peroxides.展开更多
近地层臭氧(O_(3))已严重威胁到作物生产,而施肥可以调节土壤的养分平衡,进而促进作物生长。以两个水稻品种(徽两优898和南粳9108)为研究对象,利用开顶式气室,设置2个O_(3)浓度处理(NF:环境大气为对照;NF40:环境大气+40 nmol/mol O_(3))...近地层臭氧(O_(3))已严重威胁到作物生产,而施肥可以调节土壤的养分平衡,进而促进作物生长。以两个水稻品种(徽两优898和南粳9108)为研究对象,利用开顶式气室,设置2个O_(3)浓度处理(NF:环境大气为对照;NF40:环境大气+40 nmol/mol O_(3)),每个O_(3)处理下嵌套设置3个肥料处理(Ino:施无机肥处理,270 kg N hm^(-2) a^(-1);Red:减施无机肥30%处理,189 kg N hm^(-2) a^(-1);Com:有机无机肥配施处理,Red+有机肥鸡粪5000 kg hm^(-2) a^(-1)),通过测定不同生育期水稻光合参数,探究不同肥料处理下O_(3)对水稻不同生育阶段光合生理的影响。结果表明,NF40对水稻营养生长阶段的饱和光合速率(A_(sat))没有显著影响,而显著地降低了水稻灌浆期的A_(sat)。基于两个水稻品种的A_(sat)和相对叶绿素含量(SPAD)相对减少量与O_(3)累积剂量关系的斜率,发现杂交稻徽两优898(A_(sat)和SPAD的斜率:-1.55和-0.98)比常规稻南粳9108(A_(sat)和SPAD的斜率:-0.92和0.06)对O_(3)更敏感。此外,基于不同O_(3)处理下水稻的气孔导度(g_(s))和胞间二氧化碳浓度(C_(i)),可以看出O_(3)造成南粳9108光合速率降低的主要是非气孔因素,而徽两优898光合的降低是由气孔因素和非气孔因素共同限制。与Ino处理相比,Red处理主要通过降低叶片SPAD进而显著地抑制两种水稻品种的A_(sat),但Ino处理和Com处理间A_(sat)没有显著差异,说明有机无机肥配施能部分缓解减施无机肥造成水稻光合的降低。O_(3)和肥料处理对两个水稻的所有光合参数都没有显著的交互影响,表明短期有机无机肥配施并不能有效缓解O_(3)对作物造成的负面影响。在O_(3)污染背景下,研究结果可以为通过合理的农田氮肥管理措施减缓O_(3)造成的作物减产提供理论依据。展开更多
基金Projects(20775010,21075011) supported by the National Natural Science Foundation of ChinaProject(2008AA05Z405) supported by the National High Technology Research and Development Program of China+2 种基金Project(09JJ3016) supported by Hunan Provincial Natural Science Foundation,ChinaProject(09C066) supported by Scientific Research Fund of Hunan Provincial Education Department,ChinaProject(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation,China
文摘A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.
基金Project(2015SK20823) supported by Science and Technology Project of Hunan Province,ChinaProject(15A001) supported by Scientific Research Fund of Hunan Provincial Education Department,China+2 种基金Project(2017CL06) supported by Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation,ChinaProject(k1403029-11) supported by Science and Technology Project of Changsha City,ChinaProject(CX2015B372) supported by the Hunan Provincial Innovation Foundation for Postgraduate,China
文摘The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal decomposition temperatures of organic peroxides. The entire set of 38 organic peroxides was at random divided into a training set for model development and a prediction set for external model validation. The novel local molecular descriptors of AT1, AT2, AT3, AT4, AT5, AT6 and global molecular descriptor of ATC have been proposed in order to character organic peroxides’ molecular structures. An accurate quantitative structure-property relationship （QSPR） equation is developed for the thermal decomposition temperatures of organic peroxides. The statistical results showed that the QSPR model was obtained using the multiple linear regression （MLR） method with correlation coefficient （R）, standard deviation （S）, leave-one-out validation correlation coefficient （RCV） values of 0.9795, 6.5676 ℃ and 0.9328, respectively. The average absolute relative deviation （AARD） is only 3.86% for the experimental values. Model test by internal leave-one-out cross validation and external validation and molecular descriptor interpretation were discussed. Comparison with literature results demonstrated that novel local and global descriptors were useful molecular descriptors for predicting the thermal decomposition temperatures of organic peroxides.
文摘近地层臭氧(O_(3))已严重威胁到作物生产,而施肥可以调节土壤的养分平衡,进而促进作物生长。以两个水稻品种(徽两优898和南粳9108)为研究对象,利用开顶式气室,设置2个O_(3)浓度处理(NF:环境大气为对照;NF40:环境大气+40 nmol/mol O_(3)),每个O_(3)处理下嵌套设置3个肥料处理(Ino:施无机肥处理,270 kg N hm^(-2) a^(-1);Red:减施无机肥30%处理,189 kg N hm^(-2) a^(-1);Com:有机无机肥配施处理,Red+有机肥鸡粪5000 kg hm^(-2) a^(-1)),通过测定不同生育期水稻光合参数,探究不同肥料处理下O_(3)对水稻不同生育阶段光合生理的影响。结果表明,NF40对水稻营养生长阶段的饱和光合速率(A_(sat))没有显著影响,而显著地降低了水稻灌浆期的A_(sat)。基于两个水稻品种的A_(sat)和相对叶绿素含量(SPAD)相对减少量与O_(3)累积剂量关系的斜率,发现杂交稻徽两优898(A_(sat)和SPAD的斜率:-1.55和-0.98)比常规稻南粳9108(A_(sat)和SPAD的斜率:-0.92和0.06)对O_(3)更敏感。此外,基于不同O_(3)处理下水稻的气孔导度(g_(s))和胞间二氧化碳浓度(C_(i)),可以看出O_(3)造成南粳9108光合速率降低的主要是非气孔因素,而徽两优898光合的降低是由气孔因素和非气孔因素共同限制。与Ino处理相比,Red处理主要通过降低叶片SPAD进而显著地抑制两种水稻品种的A_(sat),但Ino处理和Com处理间A_(sat)没有显著差异,说明有机无机肥配施能部分缓解减施无机肥造成水稻光合的降低。O_(3)和肥料处理对两个水稻的所有光合参数都没有显著的交互影响,表明短期有机无机肥配施并不能有效缓解O_(3)对作物造成的负面影响。在O_(3)污染背景下,研究结果可以为通过合理的农田氮肥管理措施减缓O_(3)造成的作物减产提供理论依据。
