取代苯类有机物拓扑指数与酵母菌毒性的人工神经网络

以酿酒酵母菌作为指示生物,对78种取代苯类有机物开展了定量构效关系研究。采用人工神经网络（ANN）建模方法,以酵母菌的1g(1/Cmlz）为活性参数,点价自相关拓扑指数（A、B、C和D值）为分子结构参数,建立了取代苯类有机物定量构效关系神经网络模型;从24种点价自相关拓扑指数中在线筛选出A[0]、A[1]、C[3]、C[5]和D[3]等5种主要结构参数作为ANN的输入节点,并讨论了它们对酵母菌毒性的影响。将模型用于23种取代苯类有机物的生物毒性预测,结果满意。建立了Cmlz与LC50之间线性关系良好的相关性数学模型。     

线性溶剂化能相关方法应用及参数估算

简要介绍了线性溶剂化能相关方法的原理，回顾了该方法在溶解度、辛醇／水分配系数和生物毒性预测中的成功应用，重点讨论了参数估算规则，以利于该方法进一步推广。     

象山港网箱养殖对海域环境的影响及其养殖环境容量研究

以象山港海域的潮流模型和物质输运模型为基础,建立了各网箱养殖区的氮、磷污染物排放量与研究海域水质之间的响应关系,对该海域的养殖污染状况进行了模拟,讨论了该海域的网箱养殖环境容量.结果表明,象山港内的氮、磷浓度在养殖区密集的港顶海域超出一类水质标准;该海域的氮、磷养殖环境容量分别为670.74t/a和77.32t/a.目前,象山港内各网箱养殖区的污染物排放量已超出其容量,需进行削减.     

Development of QSARs to investigate the bacterial toxicity and biotransformation potential of aromatic heterocylic compounds

A series of aromatic heterocyclic and hydrocarbon compounds were tested for toxicity and biotransformation potential against two contrasting lux-marked whole-cell microbial biosensors. Toxicity was determined by inhibition of light output of a Pseudomonas fluorescens construct that expresses lux constitutively. Biotransformation was tested by increase in light output of P. fluorescens HK44 (pUTK21), which expresses lux when in the presence of a metabolic intermediate (salicylate). The data were then modelled against physical/chemical properties of the compounds tested to see if quantitative structure–activity relationships (QSARs) could be derived. Toxicity was found to be accurately predicted by log K_ow (R²=0.95, Q²=0.88), with the basic (pyridine-ring containing) heterocycles modelled separately. The biotransformation data were best modelled using lowest unoccupied molecular orbital (LUMO) energies (R²=0.90, Q²=0.87).     

论灾害行为

本文从行为科学的知识出发,探讨了灾害行为及其特征;研究了人与灾害关系的行为特点。     

支持向量机对多环芳烃毒性的定量构效预测

为了实现多环芳烃(PAHs)毒性的有效预测,提出应用定量构效技术对多环芳烃的空气-正辛醇分配系数(KOA)和致癌性进行预测。应用分子描述符和试验值确立构效关系,采用支持向量机算法(SVM)和人工神经网络算法(ANN)分别建立了PAHs的KOA回归预测模型和致癌性分类预测模型。利用网格划分(GS)、遗传算法(GA)、粒子群算法(PSO)对SVM进行参数寻优。应用均方误差(MSE)、拟合决定系数R2和分类准确率(Accuracy)分别对模型进行了验证与评价。结果表明,最佳回归预测模型GS-SVR的MSE为0.059 7,R2为0.913 0;最佳分类预测模型GA-SVC的Accuracy为95%。研究表明:应用SVM所建两种模型的稳定性和预测能力都优于应用ANN建立的模型;参数优化后模型的稳定性和预测能力得到了提高。     

象山港网箱养殖对海域环境的影响及其养殖环境容量研究

以象山港海域的潮流模型和物质输运模型为基础,建立了各网箱养殖区的氮、磷污染物排放量与研究海域水质之间的响应关系,对该海域的养殖污染状况进行了模拟,讨论了该海域的网箱养殖环境容量.结果表明,象山港内的氮、磷浓度在养殖区密集的港顶海域超出一类水质标准;该海域的氮、磷养殖环境容量分别为670.74t/a和77.32t/a.目前,象山港内各网箱养殖区的污染物排放量已超出其容量,需进行削减.     

可持续发展的人文机制：人地关系矛盾反思

人地关系是非线性，非对称的关系；人地矛盾的激是人类利益 劝的结果，核心是人类内部不同利益集团的争夺。可持续发展需要人类自觉调控和法律制约。     

Sensitivity of normal theory methods to model misspecification in the calculation of upper confidence limits on the risk function for continuous responses

Normal theory procedures for calculating upper confidence limits (UCL) on the risk function for continuous responses work well when the data come from a normal distribution. However, if the data come from an alternative distribution, the application of the normal theory procedures may lead serious over- or under-coverage depending upon the alternative distribution. In this paper we conduct simulation studies to investigate the sensitivity of three normal theory UCL procedures to departures from normality. Data from several gamma, reciprocal gamma, and lognormal distributions are considered. The normal theory procedures are applied to both the raw data and the log-transformed data.     

测度可持续发展的资本指标体系

本文运用人地关系协调分析法与经济分析法，特别是与柯布－道格拉斯生产函数相结合，提出了可持续的人均国内生产总值概念，探讨了发展中人文资本、自然资本相互协调、相互依存的关系特征，在此基础上建立了测度可持续发展的资本指标系统。