为建立黄酮类化合物的PIM-1激酶抑制活性与其物化性质间的QSAR模型,本研究采用密度泛函理论(DFT)中的B3LYP方法,在6-311G^(**)基组上全优化计算17个作为PIM-1激酶抑制剂的黄酮类化合物结构参数,运用SPSS 12.0 for Windows程序,将这些量子化参数作为理论描述符,逐步回归得到预测黄酮类化合物PIM-1激酶活性的相关模型。该模型相关系数R^2为0.934,交叉验证相关系数q^2为0.890,说明所建模型具有良好的预测能力和较强的稳定性;所建模型包含2个参数(分子平均极化率(α),最负原子电荷(q^-)),其中分子极化率对该类化合物PIM-1激酶活性有最显著影响。
Individual and combined assessment of risks of adverse effects to aquatic ecosystems of three chlorophenols(CPs),including 2,4dichlorophenol(2,4-DCP),2,4,6-trichlorophenol(2,4,6-TCP) and pentachlorophenol(PCP),were conducted.A probabilistic approach based on the concentrations of CPs in surface waters of China was used to determine the likelihood of adverse effects.The potential risk of CPs in surface waters of China was determined to be of concern,especially PCP and mixtures of CPs.The risks of adverse effects were examined as the joint probabilities of exposure and response.The joint probability for PCP was 0.271 in the worst case and 0.111 in the median case,respectively.Based on the cumulative probability,5% of aquatic organisms included in the assessment would be affected 21.36% of the time in the worst case and 5.99% of the time in median case,respectively.For the mixtures of CPs,the joint probability were 0.171 in the worst case and 0.503 in median case,respectively and 5% of species would be affected 49.83% of the time for the worst case and 12.72% in the median case,respectively.Risks of effects of the individual CPs,2,4-DCP and 2,4,6-TCP were deemed to be acceptable with a overlapping probability of < 0.1 with 5% of species being affected less than 4% of the time.
Liqun XingHongling LiuJohn E GiesyXiaowei ZhangHongxia Yu
