A novel approach to predict aquatic toxicity from molecular structure

The main aim of the study was to develop quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity using atom-based non-stochastic and stochastic linear indices. The used dataset consist of 392 benzene derivatives, separated into training and test sets, for which toxicity data to the ciliate Tetrahymena pyriformis were available. Using multiple linear regression, two statistically significant QSAR models were obtained with non-stochastic (R2=0.791 and s=0.344) and stochastic (R2=0.799 and s=0.343) linear indices. A leave-one-out (LOO) cross-validation procedure was carried out achieving values of q2=0.781 (scv=0.348) and q2=0.786 (scv=0.350), respectively. In addition, a validation through an external test set was performed, which yields significant values of Rpred2 of 0.762 and 0.797. A brief study of the influence of the statistical outliers in QSAR's model development was also carried out. Finally, our method was compared with other approaches implemented in the Dragon software achieving better results. The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity.     

环境影响预测中基准值问题的探讨

鉴于目前环境影响预测中基准值取法存在的问题,提出了结合目前通用做法与灰色预测的灰靶方案,该方案使得环境影响预测结果在一定范围内变化,从而更为切合评价实际。     

不同农田土壤养分可持续性指数的研究

讨论了不同农田土壤碳、氮、磷、钾养分的可持续性指数。结果表明,不同施肥方式、不同土壤类型对碳、氮养分可持续性指数的影响表现为有机肥配施化肥处理＞有机肥处理＞化肥处理,潮土＞水稻土＞红壤;对磷、钾养分表现为化肥处理＞有机肥配施化肥处理＞有机肥处理,水稻土＞潮土＞红壤。相关分析表明,土壤养分可持续性指数与土壤养分相关或极相关。这表明,土壤养分可持续性指数可以用来评价土壤肥力和指示土壤养分的动态变化。     

Efficient microwave degradation of humic acids in water using persulfate and activated carbon

Environmental Chemistry Letters - Humic acids are complex mixtures of organic molecules of different sizes, molecular weights and functional groups such as phenols, carboxyls, quinones and amino...     

苯蒸气在有机膨润土上的吸附动力学

本文研究了苯蒸气在溴化十六烷基三甲基胺（CTMAB）系列单阳离子有机膨润土上的吸附动力学过程。结果表明,苯蒸气在有机膨润土上的吸附符合一级动力学方程,即：r＝KvCo;在12h内,吸附反应均可达到平衡,吸附速率常数（Kv）与温度（T）成正相关,吸附反应的活化能在9．50－17．92kJ.mol^-1之间。     

垂直面绿化植物遮阳系数与叶面积指数研究

比较、分析了农业研究中提出的叶面积指数LAI与用于建筑节能领域的垂直面绿化植物叶片遮阳系数SCPVW两个概念的异同和各自的应用范围。指出城市绿化采用水平或垂直绿化方式时,由于下垫面差异,植物叶片的遮阳系数应当分别采用LAI和SCPVW进行计算。     

Temporal and spatial characteristics of the urban heat island during rapid urbanization in Shanghai, China

Based on meteorological data from 1978 to 2007, we investigated the annual, seasonal, and fixed hourly variations of Shanghai urban heat island (UHI) in urban and suburban areas and spatial distribution of UHI. The results demonstrated a remarkable interannual increase of UHI intensity in Shanghai. The UHI was the strongest in autumn and the weakest in summer, as a consequence of the prevailing weather conditions. Similar to previous studies of other cities, the UHI in Shanghai was stronger in the nighttime than in the daytime. The SW–NE cross section followed the general cross section of the typical UHI described by Oke (1987) who defines its characteristic parts as “cliff”, “plateau”, and “peak”. Analysis of the association of UHI and urbanization indicated that the UHI increased with the expansion of population and rapid increase of gross domestic product. The continuous increase of power consumption and area of paved road and decrease of area of cropland caused the growth of UHI intensity. Green land had a positive effect on mitigation of heat island based on an inversed U-shaped curve with UHI intensity.     

Determination of 16 polycyclic aromatic hydrocarbons in water using fluorinated polyaniline-based solid-phase microextraction coupled with gas chromatography

The study on the performance of a fluorinated polyaniline (PANI) as a fiber coating for solid-phase microextraction (SPME) had been reported and 16 polycyclic aromatic hydrocarbons (PAHs) were selected to evaluate the performance of this fiber. Various parameters including sample volume, extraction temperature, time of desorption and extraction, pH and ionic strength were investigated intensively. A direct comparison between PANI-SPME fiber and commercial fiber was conducted. The results showed that the PANI-SPME coating had high affinity towards target compounds and the proposed method was successfully applied for the detection of real samples: rainfall and Taihu Lake water collected from Southern China. The whole PANI-SPME-GC method offers acceptable accuracy, precision and sensitivity and low detection limits, which is applicable to monitor trace levels of PAHs in real water bodies.