QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR TOXICITY OF PHENOLS USING REGRESSION-ANALYSIS AND COMPUTATIONAL NEURAL NETWORKS

Quantitative structure-toxicity models were developed that directly link the molecular structures of a et of 50 alkYlated and/or halogenated phenols with their polar narcosis toxicity, expressed as the negative logarithm of the IGC50 (50% growth inhibitor

SURFACE MODIFICATION OF ELECTRODES FOR AMPEROMETRIC BIOSENSORS IN ANALYTICAL-CHEMISTRY

Amperometric biosensors based on surface modifications of electrodes are described. Cobalt porphyrins modified on glassy carbon and carbon fiber electrodes can greatly decrease the overpotential and increase the sensitivity of detection due to EC electroc

ADVANCED ELECTROANALYTICAL CHEMISTRY IN CHINA .1. GENERAL ASPECT AND SOME METHODOLOGIES

The Research on Electroanalytical chemistry in China started mainly from the beginning of new China in 1949. It has already good basis and development nowadays. A review with references to the end of seventies has been published in "Reviews in Analytical Chemistry" 1) and in a book titled "Fifty years of Chinese Chemistry" edited by the Chinese Chemical Society in 1985 2). Since then more than thousand papers have been published, and it is impossible and also not necessary to describe all of them. This review only deals with the main progress of electroanalytical chemistry in China in recent years. Some new developed methodologies will be reviewed by S. Dong in the next article.

COORDINATION CHEMISTRY AND SUPERCONDUCTIVITY

Analysing the coordination state of copper ions in cuprate superconductors, it is found that the larger the energy splitting between d(x2-y2) and d(z2) orbitals of Cu or the higher the energy of the d(x2-y2) orbital, the higher the Tc. Thus, appropriate coordination structures and strong-field ligands must be chosen for expanding the energy splitting and increasing the energy of the d(x2-y2) orbital when searching for new high-Tc superconductors. Summarizing the experimental results of ESR and XPS, it is considered that the [Cu2+ - O open-square-box 2- - Cu3+] resonance exists in cuprate superconductors and the electron field breathing mode is present. Analysing the mechanism and the relationship between the coordination state of Cu and Tc, we consider that the two dimensional Cu-O planes are responsible for the superconductivity of YBa2Cu3O7-y.

A STUDY ON CH5O+ IONS IN GAS PHASE CID EYPERIMENT AND QUANTUM CHEMISTRY CALCULATION

The structures of CH5O+ from two different reactions which are protonation of CH3OH from the above two pathways possess the same structures, CH3OH2+. The value of kinetic energy release for the metastable decomposition CH2OH3+-> CH2OH+ + H-2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.

Benzaldehyde derivatives from Eurotium rubrum, an endophytic fungus derived from the mangrove plant Hibiscus tiliaceus

Four new (1-4) and seven known (5-11) benzaldehyde derivatives were characterized from the liquid fermentation cultures of Eurotium rubrum, an endophytic fungus that was isolated from the inner tissue of stems of the mangrove plant Hibiscus tiliaceus. The structures of these compounds were determined by extensive analysis of their spectroscopic data. Among these metabolites, compound 1, which was named as eurotirumin, possesses a new carbon skeleton with a cyclopentabenzopyran ring system.

Mineral chemistry and its genetic significance of olivine in Cenozoic basalts from the South China Sea

We dredged lots of Cenozoic basalts from areas covered from the northern sub-slope to the southern sub- slope of the South China Sea. Based on the study on mineral chemistry of clinopyroxenes in these Cenozoic hasalts, this paper indicates that pyroxenes are mostly enstatite and a few of augite, sahlite and Ca-rich pyroxene. Pyroxene microlite has higher content in, Ca, Ti and Fe than pyroxene phenocryst, it may reflect that the evolution trend of host magma of pyroxene is coincidence with that of alkali rock series. The depth of magma chambers which calculated from equilibrium temperatures and pressures between clinopyroxene and melt are as follows, that of magma of tephrite is about 49km, that of magma of trachybasalt is about 25km, and that of magma of basalt is about 15km. Correspondingly, Equilibrium temperatures( K) of three types rocks mentioned above gradually decrease from 1535 1498 to 1429 to 1369. By using discriminant plot which developed from pyroxene and alkali discriminant diagram of host rock, Cenozoic basalt from the South China Sea belongs to intraplate alkali basalt. The results suggest that alkali basalt series in the study area may be the products of continuous evolution of mantle plume, which result from some physical and chemistry process including partial melting and fractional crystallization of mantle plume during the course of its ascent to the surface.

In vitro determination of antioxidant activity of proteins from jellyfish Rhopilema esculentum

In this study, the antioxidant activity of proteins isolated from jellyfish, Rhopilema esculentum Kishinouye (R. esculentum), was determined by various antioxidant assays, including superoxide anion radical-scavenging, hydroxyl radical-scavenging, total antioxidant activity, reducing power and metal chelating activity. Butylated hydroxyanisole (BHA), butylated hydroxytoluene (BHT), alpha-tocopherol, vitamin C and mannitol were used as standards in those various antioxidant activities. The crude protein (CP) and the protein fractions isolated by Sephadex chromatography, first peak (FP) and second peak (SP), had very low reductive power and metal chelating abilities compared to EDTA, but they showed strong scavenging effects on the superoxide anion radical, hydroxyl radical and varying total antioxidant activity. FP and SP exhibited stronger scavenging effects on the superoxide anion radical than BHA, BHT or a-tocopherol. The EC50 values of FP and SP were 6.12 and 0.88 mu g/ml, respectively, while values EC50 of BHA, BHT and alpha-tocopherol were 31, 61 and 88 mu g/ml, respectively. CP, FP and SP showed far higher hydroxyl radical-scavenging activities than did vitamin C or mannitol. The EC50 values of CP, FP and SP were 48.76, 45.42 and 1.52 mu g/ml, but EC50 values of vitamin C and mannitol were 1907 and 4536 mu g/ml, respectively. In a beta-carotene-linoleate system, SP and CP showed antioxidant activity, but lower than BHA. Of the three samples, SP had the strongest antioxidant activity. So, SP may have a use as a possible supplement in the food and pharmaceutical industries. (c) 2005 Elsevier Ltd. All rights reserved.

One step isolation and purification of liquiritigenin and isoliquiritigenin from Glycyrrhiza uralensis Risch using high-speed counter-current chromatography

High-speed counter-current chromatography (HSCCC) technique in semi-preparative scale has been successfully applied to the separation of bioactive flavonoid compounds, liquiritigenin and isoliquiritigenin in one step from the crude extract of Glycyrrhiza uralensis Risch. The HSCCC was performed using a two-phase solvent system composed of n-hexane-ethyl acetate-methanol-acetonitrile-water (2:2:1:0.6:2, v/v). Yields of liquiritigenin (98.9% purity) and isoliquiritigenin (98.3% purity) obtained were 0.52% and 0.32%. Chemical structures of the purified liquiritigenin and isoliquiritigenin were identified by electrospray ionization-MS (ESI-MS) and NMR analysis. (c) 2005 Published by Elsevier B.V.

Radical scavenging activity of protein from tentacles of jellyfish Rhopilema esculentum

In this study, radical scavenging activity of protein from tentacles of jellyfish Rhopilema esculentum (R. esculentum) was assayed including superoxide anion radical and hydroxyl radical scavenging. The protein samples showed strong scavenging activity on superoxide anion radical and values EC50 of full protein (FP), first fraction (IFF), second fraction (SF), and 30% (NH4)(2)SO4 precipitate (Fr-1) were 2.65, 7.28, 1.10, and 22.51 mu g/mL, respectively, while values EC50 of BHA, BHT, and alpha-tocopherol were 31, 6 1, and 88 pg/mL, respectively. Also, the protein samples had strong scavenging effect on hydroxyl radical and the values EC50 of FP, FF, SF, Fr-1, and Fr-2 were 48.91, 27.72, 1.82, 16.36, and 160.93 mu g/mL, but values EC50 of Vc and mannitol were 1907 and 4536 mu g/mL, respectively. Of the five protein samples, SF had the strongest radical scavenging activity and may have a use as a possible supplement in the food and pharmaceutical industries. The radical scavenging activity was stable at high temperature so that R. esculentum may be used as a kind of natural functional food. (c) 2005 Elsevier Ltd. All rights reserved.

Synthesis and quantum-chemistry analysis on novel triazole compounds containing ester group

Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, H-1 NMR and IR analyses, and optimized by means of DFT (Density Functional Theory) method at the B3LYP/6-31G* level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantumchemical parameters, V, LogP, MR and E-HOMO are shown to be the important relative factors which affect FA of the title compounds.