分子连接性指数(mJ)与有机物毒性的相关性

定义原子特征值δ     

In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods

There is an increasing need for the rapid safety assessment of chemicals by both industries and regulatory agencies throughout the world. In silico techniques are practical alternatives in the environmental hazard assessment. It is especially true to address the persistence, bioaccumulative and toxicity potentials of organic chemicals. Tetrahymena pyriformis toxicity is often used as a toxic endpoint. In this study, 1571 diverse unique chemicals were collected from the literature and composed of the largest diverse data set for T. pyriformis toxicity. Classification predictive models of T. pyriformis toxicity were developed by substructure pattern recognition and different machine learning methods, including support vector machine (SVM), C4.5 decision tree, k-nearest neighbors and random forest. The results of a 5-fold cross-validation showed that the SVM method performed better than other algorithms. The overall predictive accuracies of the SVM classification model with radial basis functions kernel was 92.2% for the 5-fold cross-validation and 92.6% for the external validation set, respectively. Furthermore, several representative substructure patterns for characterizing T. pyriformis toxicity were also identified via the information gain analysis methods.     

A novel method dependent only on the mixture information (MIM) for evaluating the toxicity of mixture

Compound contamination and toxicity interaction necessitate the development of models that have an insight into the combined toxicity of chemicals. In this paper, a novel and simple model dependent only on the mixture information (MIM), was developed. Firstly, the concentration-response data of seven groups of binary and multi-component (pseudo-binary) mixtures with different mixture ratios to Vibrio qinghaiensis sp.-Q67 were determined using the microplate toxicity analysis. Then, a desirable non-linear function was selected to fit the data. It was found that there are good linear correlations between the location parameter (α) and mixture ratio (p) of a component and between the steepness (β) and p. Based on the correlations, a mixture toxicity model independent of pure component toxicity profiles was built. The model can be used to accurately estimate the toxicities of the seven groups of mixtures, which greatly simplified the predictive procedure of the combined toxicity.     

Interdependence with the environment: Commitment,interconnectedness, and environmental behavior

Do individuals’ perceptions of their interdependence with the natural environment affect their environmental behaviors? From the perspective of interdependence theory, we introduce a scale to measure commitment to the natural environment. In Study 1, higher levels of commitment to the environment and greater inclusion of nature in the self separately predicted higher levels of pro-environmental behavior, even when controlling for social desirability and ecological worldview. In Study 2, participants primed to experience high commitment to the environment reported greater levels of pro-environmental behavioral intentions as well as pro-environmental behavior relative to participants primed to experience low commitment to the environment. Commitment to the natural environment is a new theoretical construct that predicts environmental behavior.     

Q345(16Mn)钢在恒温加载条件下的应力-应变曲线和弹性模量

为评估和分析钢结构的耐火性能,对我国10个钢厂生产的16Mn钢进行152次恒温加载试验研究。结果表明,钢材的应力-应变曲线随温度升高,应力变小而应变增大,曲线斜率即弹性模量随温度升高和应变增大而趋于零。钢材在高温下的弹塑性性质非常明显,在钢结构高温性能分析中应当考虑这种特性。依据试验结果构建了以表格形式表达的钢材折线应力-应变曲线和弹性模量,为火灾下钢结构的变形和温度应力计算提供参考。     

Glucuronidation of hydroxylated polybrominated diphenyl ethers and their modulation of estrogen UDP-glucuronosyltransferases

Polybrominated diphenyl ethers (PBDEs) can be metabolically converted to their hydroxylated metabolites (OH-PBDEs). The estrogenic effects of PBDEs may be mediated by OH-PBDEs, but the mechanisms of which are still not understood. This study investigated the glucuronidation of 11 OH-PBDEs and their potential in modulating UDP-glucuronosyltransferases (UGTs) activity of 17β-estradiol (E2) in rat liver microsomes. The number of bromine atoms at phenolic ring was observed as the most influential factor of OH-PBDEs glucuronidation. 2′-OH-BDE-28 having one bromine atom at phenolic ring showed the fastest metabolic rates with t_1/2 value of 3.86 min, while 6-OH-BDE-137 having four bromine atoms at phenolic ring was the poorest substrate with t_1/2 value over 60 min. Regarding to the modulation of E2-UGTs activity, the phenolic hydroxyl group in OH-PBDEs played an essential role. Depending on the substitution patterns of bromine and hydroxyl group, OH-PBDEs inhibited or stimulated E2-UGTs activity. Ten of OH-PBDEs inhibited both 3-glucuronidation and 17-glucuronidation of E2 with IC₅₀ values varying from 3.80 to 129.38 μM, while 3′-OH-BDE-100 exhibited stimulating effects on 3-glucuronidation with EC₅₀ value of 35.95 μM. Kinetic analysis suggested noncompetitive inhibition mode of E2 glucuronidation by 3′-OH-BDE-7, 6-OH-BDE-47 and 2′-OH-BDE-68 with K_i values varying from 11.95 to 67.22 μM. This study demonstrated OH-PBDEs exhibited large interindividual differences in glucuronidation and modulation of E2-UGTs activity. By inhibiting the formation of E2 glucuronidation, OH-PBDEs may increase E2 bioavailability in target tissue, thereby exerting an indirect estrogenic effect.     

硬岩金属矿山开采活动与矿山地震活动的关系研究

以冬瓜山微震监测的数据为基础,结合开采、地质条件等因素,运用统计学和线形拟合方法,研究了开采活动与矿山地震活动的关系特征。其结果发现:累积矿震事件数与累积采掘体积、爆破药量存在着双对数线性的正比例关系;而累积矿震能量却与开采体积存在着斜率为负的双对数线性关系;较大矿震事件主要发生在开采爆破活动之后的时间内,震级大于0的矿震事件在时间上要超前爆破事件,矿震活动在开采活动之后呈现从强到弱再从弱到强的变化过程。该结果对硬岩金属矿山的矿震活动研究有一定的参考价值。     

区域社会经济发展与生态环境耦合关系研究模型的比较分析

社会经济发展与环境资源相协调是可持续发展的重要途径,判断当前区域社会经济发展与生态环境间的耦合关系是建立有效协调机制的关键。本文从发展、机理方法和应用实例等方面系统介绍了目前在社会经济发展与生态环境之间耦合关系研究中主要的3类模型:计量经济学模型(环境库兹涅茨曲线)、耦合度定量判断模型(包括灰色关联度分析和数理模型)和系统动力学模型。通过3类模型机理和应用情况的对照分析,总结各自优劣势,并认为具有多情景分析和多方案执行评估能力的神经网络模型将成为未来发展趋势。     

Community analysis of ammonia and nitrite oxidizers in start-up of aerobic granular sludge reactor

A lab-scale sequencing batch reactor (SBR) was setup and the aerobic granular sludge was successfully incubated by using anaerobic granular sludge as seed sludge. Nitrogen was partially removed by simultaneous nitrification and denitrification (SND) via nitrite with free ammonia (FA) of about 10 mg/L. The denaturing gradient gel electrophoresis (DGGE) method was used to investigate community structure of α-Proteobacteria, β-Proteobacteria, ammonia oxidizing bacteria (AOB), and Nitrospira populations during start-up. The population sizes of bacteria, AOB and Nitrospira were examined using real-time PCR method. The analysis of community structure and Shannon index showed that stable structure of AOB population was obtained at the day 35, while the communities of α-Proteobacteria, β-Proteobacteria, and Nitrospira became stable after day 45. At stable stage, the average cell densities were 1.1×1012, 2.2×1010 and 1.0×1010 cells/L for bacteria, AOB and Nitrospira, respectively. The relationship between characteristics of nitrifying bacteria community and nitrogenous substrate utilization constant was discussed by calculating Pearson correlation. Certain correlation seemed to exist between population size, biodiversity, and degradation constant. And the influence of population size might be greater than that of biodiversity.