Correlation Study of Toxicity of Substituted Phenols to River Bacteria and Their Biodegradability in River Water

To study the correlation of toxicity with biodegradability （BODT） in order to promote QSBR development and understand the degradation mechanism. Methods Toxicity of substituted phenols to river bacteria was determined by the turbidities that were measured using a spectrophotometer （UV-190） at 530 nm against a blank control. The biodegradability of substituted phenols was expressed as BODT and the DO concentrations were determined by the iodometric titration method. Results The BODT and toxicity（log 1/IC50） of 12 substituted phenols to bacteria from the Songhua River were determined respectively. The correlation of biodegradability with toxicity was developed： BODT=8.21 （±2.22） pKa -32.44 （±8.28） log 1/IC50 ＋89.04 （±38.20）, n=12, R^2=0.791, R^2（adj）=0.745, SE=9.134, F=17.066, P=0.001. Conclusion The BODT of substituted phenols was influenced by their toxicity and the ionization constant pKa. The stronger the toxicity, the less readily the compound was degraded by river bacteria.

Study of Quantitative Structure-retention Relationship for Substituted Phenols

Quantum chemistry parameters of 20 substituted phenols were computed at the 6- 31G＊ level using DFT method. Based on theoretical linear solvation energy theory, the correlation equation that can predict the retention index （Ri） was developed using structural parameters of 15 substituted phenols with experimental data as theoretical descriptors, and the conventional correlation coefficient （R^2） is 0.9885. The correlation degree of each independent variable in the model was validated by variance inflation factors （VIF） and t-test. Cross-validation indicates that the model possesses high predicting ability. The correlation and predicting ability of the Ri equation are both more advantageous than those based on orientating group index, connectivity index, and topological index method. In addition, RI values of 5 compounds without experimental data were predicted with the model.

Space Group Distribution in Substituted Phenols

Analysis on the space group distribution in 78 substituted phenols re-vealed its unusual high frequencies in groups with non-centrosymmetry or polar axis orhigher symmetry or Z' > 1. Based on the characteristics of intermolecular H-bondsformed by two OH groups,the space group distribution could be rationalized well.

Metal-free synthesis of substituted phenols from arylboronic acids in water at room temperature

A convenient,efficient and practical metal-free method for the synthesis of substituted phenols from arylboronic acids has been developed.The protocol uses hydrogen peroxide as a hydroxylating agent ammonium bicarbonate as an additive,and the reactions were conveniently performed in water at room temperature.The method shows an excellent tolerance of functional groups,so it will find a wide variety of applications in academic and industrial research.

Determination and QSAR Study on the Toxicity of Substituted Phenol against Qinghaiensis sp (Q67)

Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory （DFT） at the 6-311G^＊＊ level. Moreover, a 3-parameter （molecular average polarizability （α）, heat energy corrected value （Eth） and the most positive hydrogen atomic charge （qH^＋）） correlation model with R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. Variance Inflation Factors （VIF）, t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict -1gEC50 of similar compounds.

Biodegradation of Complex Bacteria on Phenolic Derivatives in River Water

Objective To isolate, incubate, and identify 4-chlorophenol-degrading complex bacteria, determine the tolerance of these bacteria to phenolic derivatives and study their synergetic metabolism as well as the aboriginal microbes and co-metabolic degradation of mixed chlorophenols in river water. Methods Microbial community of complex bacteria was identified by plate culture observation techniques and Gram stain method. Bacterial growth inhibition test was used to determine the tolerance of complex bacteria to toxicants. Biodegradability of phenolic derivatives was determined by adding 4-chlorophenol-degrading bacteria in river water. Results The complex bacteria were identified as Mycopiana, Alcaligenes, Pseudomonas, and Flavobacterium. The domesticated complex bacteria were more tolerant to phenolic derivatives than the aboriginal bacteria from Qinhuai River. The biodegradability of chlorophenols, dihydroxybenzenes and nitrophenols under various aquatic conditions was determined and compared. The complex bacteria exhibited a higher metabolic efficiency on chemicals than the aboriginal microbes, and the final removal rate of phenolic derivatives was increased at least by 55% when the complex bacteria were added into river water. The metabolic relationship between dominant mixed bacteria and river bacteria was studied. Conclusion The complex bacteria domesticated by 4-chlorophenol can grow and be metabolized to take other chlorophenols, dihydroxybenzenes and nitrophenols as the sole carbon and energy source. There is a synergetic metabolism of most compounds between the aboriginal microbes in river water and the domesticated complex bacteria, 4- chlorophenol-degrading bacteria can co-metabolize various chlorophenols in fiver water.

Synthesis of the dl-ξ-Thiotocopherol： Newest Derivative of the dl-a-Tocopherol

Tocopherol is the most active vitamin and natural antioxidant existing in the nature known as vitamin E. Lacking of this vitamin makes drastic exchanges on the health of the living organisms. Their active chemical form is l-α-tocopherol substance. In this article, α-thiotocopherol a tocopherol derivative was synthesized via a precursor like dl-α-tocopherol, which has better antioxidant than natural α-tocopherol. And the last compound after separation and purification via TLC and PC procedures was analyzed by FTIR, GC-MS and elemental analysis, oxidative stability is tested with TGA method in air showing roughly antioxidant effect. Another approach is measurment of redox potential against a reference electrode under inert nitrogen atmosphere.