The internal barriers of rotation for the 209 polychlorinated biphenyls

The internal barrier of rotation (Erot) was calculated for all 209 polychlorinated biphenyls (PCBs) by using a semi-empirical method, viz. the Austin Model 1 (AMI) Hamiltonian. The difference in total energy between a forced planar state and an optimised twisted structure was defined as Erot. The Erot values were in the range of 8.33 to 483 kj/mol, and were significantly influenced by the number of chlorine atoms inortho position. An additional structural characteristic of the PCBs influencing Erot ofortho substituted congeners was substitution by chlorine atoms in vicinalmeta positions, which is assumed to prevent outward bending ofortho substituents. This so-called buttressing effect contributed with 4 to 31 kj/mol per added chlorine atom. In conclusion, the internal barrier of rotation, calculated for all 209 PCBs, provides an important structure dependent physico-chemical parameter for multivariate modelling of future quantitative structure-activity and structure-property relationships (QSARs/QSPRs).     

Investigating the impact of air pollution on AMI and COPD hospital admissions in the coastal city of Qingdao,China

• The impact of air pollution on AMI/COPD hospital admissions were examined. • Significant connection was found between air pollutants and AMI/COPD in Qingdao. • Nonlinearity exists between air pollution and AMI/COPD hospital admissions. Air pollution has been widely associated with adverse effects on the respiratory and cardiovascular systems. We investigated the relationship between acute myocardial infarction (AMI), chronic obstructive pulmonary disease (COPD) and air pollution exposure in the coastal city of Qingdao, China. Air pollution in this region is characterized by inland and oceanic transportation sources in addition to local emission. We examined the influence of PM_2.5, PM₁₀, NO₂, SO₂, CO and O₃ concentrations on hospital admissions for AMI and COPD from October 1, 2014, to September 30, 2018, in Qingdao using a Poisson generalized additive model (GAM). We found that PM_2.5, PM₁₀, NO₂, SO₂ and CO exhibited a significant short-term (lag 1 day) association with AMI in the single-pollutant model among older adults (>65 years old) and females, especially during the cold season (October to March). In contrast, only NO₂ and SO₂ had clear cumulative lag associations with COPD admission for females and those over 65 years old at lag 01 and lag 03, respectively. In the two-pollutant model, the exposure-response relationship fitted by the two-pollutant model did not change significantly. Our findings indicated that there is an inflection point between the concentration of certain air pollutants and the hospital admissions of AMI and COPD even under the linear assumption, indicative of the benefits of reducing air pollution vary with pollution levels. This study has important implications for the development of policy for air pollution control in Qingdao and the public health benefits of reducing air pollution levels.     

1,3-丁二烯与DNA交联致癌机理的研究——代谢产物与鸟嘌呤反应及与DNA交联作用的AM1计算

采用AMI方法计算了环境致癌物1.2-环氧3,4-丁烯(EB)和1,2,3,4二环氧丁烷(DEB)与DNA鸟嘌呤反应过程速率控制步骤的活化能及DEB与DNA片段生成烷化交联产物的结构和能量、结果得出:用烷化反应的难易程度难以解释DEB的致突性比EB大100倍的实验事实;强致突的DEB可与鸟嘌吟发生两次烷化反应,生成DNA交联产物,交联后的DNA结构稳定、变形小:而EB则不能交联.这可能为两者基因毒性差异巨大的分子机制.