Quantitative structure-property relationships for colour reagents and their colour reactions with cerium using computational neural networks

Quantitative structure-activity/property relationships (QSAR/QSPR) studies have been exploited extensively in the designs of drugs and pesticides, but few such studies have been applied to the design of colour reagents. In this work, the topological indices A(x1)-A(x3) suggested in this laboratory were applied to multivariate analysis in structure-property studies. The topological indices of 43 phosphone bisazo derivatives of chromotropic acid were calculated. The structure-property relationships between colour reagents and their colour reactions with cerium were studied using A(x1-Ax3) indices with satisfactory results. The purpose of this work was to establish whether QSAR can be used to predict the contrasts of colour reactions and in the longer term to be a helpful tool in colour reagent design.

Quantitative structure-property relationships for colour reagents and their colour reactions with ytterbium using regression analysis and computational neural networks

In this paper, the new topological indices A(x1)-A(x3) suggested in our laboratory and molecular connectivity indices have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between colour reagents and their colour reactions with ytterbium have been studied by A(x1)-A(x3) indices and molecular connectivity indices with satisfactory results. Multiple regression analysis and neural networks were employed simultaneously in this study.

A novel hydroperoxyl substituted cembranolide diterpene from marine soft coral Lobophytum crassum

A new cembranolide diterpene with a hydroperoxyl substitution was isolated from the marine soft coral Lobophytum crassum. The structure was elucidated on the basis of chemical and spectral methods.

Vertical transferring process of rare elements in coral reef lagoons of Nansha Islands, South China Sea

The vertical fluxes and vertical transferring forms of 18 rare elements were studied for the first time in the coral reef ecosystem of Nansha Islands, South China Sea, by deploying sediment traps, The results showed that the vertical transferring flux of most of the measured rare elements in Yongshu lagoon were higher than that in Zhubi lagoon. The vertical transferring forms of rare elements were mainly in the carbonate form, but Ta, As, Th mainly in the ion-exchange form, Ag in iron-manganese oxide form and Sb in the organic matter + sulphide form. None of the 18 rare elements was transferred mainly in the form of detritus silicate to sea floor. This proved that rare elements originating from the earth's crust were redistributed in sinking particulates after they were brought into ocean. The relation between the fluxes and surface seawater temperature (STT) was also studied. The sensitivity of rare elements to SST was in order: Rb>V>As>Ti>U>Zn>Sb>Hf>Ag>Cs.