Partial least square modeling of hydrolysis: analyzing the impacts of pH and acetate

Introduction Environm ental and econom ic advantages highlight anaerobic digestion as a sustainable technology for solid w aste treatm ent (Edelm ann etal., 2000). A naerobic digestion could be described as four sequential steps: hydrolysis, acidogenesis, aceto- genesis and m ethanogenesis, am ong w hich the hydrolysis is recognized as the rate-lim iting step for particulate organic w aste (Jain et al., 1992; M ata-A lvarez, 2000). H ydrolysis occurs com m only together w ith the acidogenesi…     

Correlations of Eisenia fetida metabolic responses to extractable phenanthrene concentrations through time

Eisenia fetida earthworms were exposed to phenanthrene for thirty days to compare hydroxypropyl-β-cyclodextrin (HPCD) extraction of soil and ¹H NMR earthworm metabolomics as indicators of bioavailability. The phenanthrene 28-d LC₅₀ value was 750 mg/kg (632-891, 95% confidence intervals) for the peat soil tested. The initial phenanthrene concentration was 319 mg/kg, which biodegraded to 16 mg/kg within 15 days, at which time HPCD extraction suggested that phenanthrene was no longer bioavailable. Multivariate statistical analysis of ¹H NMR spectra for E. fetida tissue extracts indicated that phenanthrene exposed and control earthworms differed throughout the 30 day experiment despite the low phenanthrene concentrations present after 15 days. This metabolic response was better correlated to total phenanthrene concentrations (Q² = 0.59) than HPCD-extractable phenanthrene concentrations (Q² = 0.46) suggesting that ¹H NMR metabolomics offers considerable promise as a novel, molecular-level method to directly monitor the bioavailability of contaminants to earthworms in the environment.     

Quantitative structure-activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

Rhizoremediation is a significant form of bioremediation for polycyclic aromatic hydrocarbons (PAHs). This study examined the role of molecular structure in determining the rhizosphere effect on PAHs dissipation. Effect size in meta-analysis was employed as activity dataset for building quantitative structure-activity relationship (QSAR) models and accumulative effect sizes of 16 PAHs were used for validation of these models. Based on the genetic algorithm combined with partial least square regression, models for comprehensive dataset, Poaceae dataset, and Fabaceae dataset were built. The results showed that information indices, calculated as information content of molecules based on the calculation of equivalence classes from the molecular graph, were the most important molecular structural indices for QSAR models of rhizosphere effect on PAHs dissipation. The QSAR model, based on the molecular structure indices and effect size, has potential to be used in studying and predicting the rhizosphere effect of PAHs dissipation.     

酚类化合物对硝化颗粒污泥活性抑制的定量结构-活性相关研究

测定了酚类化合物对硝化颗粒污泥活性抑制的logIC50值,以量子化学参数为自变量,应用偏最小二乘法（PLS）,建立了酚类化合物对硝化颗粒污泥活性抑制的定量结构-活性相关（QSAR）模型。模型所提取的PLS主成分所能解释的因变量总方差的比例Qc2um为0.820,表明模型具有较好的稳定性和预测能力。模型的结果表明,影响酚类化合物对硝化颗粒污泥活性抑制的主要因素是logkow、CCR和Ehomo,酚类化合物对硝化颗粒污泥活性抑制的logIC50随着分子logkow的增大而减小,随着Ehomo和CCR的增大而增大。     

Emission Factors Determination of Euro III 1,200- to 1,400-cc Petrol Passenger Cars with a PLS Multivariate Regression Model

This paper presents emission factors of a class of passenger cars obtained by applying a statistical model developed to evaluate average emission factors based on driving cycle emission measurements. A multivariate regression method based on principal components, namely, the partial least squares (PLS) method, is applied to calculate the model. The method was applied to emission data from a sample of petrol Euro III 1,200- to 1,400-cc passenger cars taken from the ARTEMIS database. A vehicle effect analysis showed that vehicle effect is considerable, in some cases comparable to or greater than the driving cycle effect. Determination of emission factors is obviously affected by these aspects. Thus, the CO2 PLS model fit results are good, CO, HC and NOX more or less sufficient. PLS-predicted quantities were compared with corresponding quantities estimated by a multiple regression model (GLM) based on a quadratic polynomial equation of sub-cycle overall mean speed. GLM goodness of fit was poorer than PLS ones. A validation effort of models is in progress, which is considering the ARTEMIS database extended with tests performed within other national or international projects. In this way, an extended population of combinations of vehicles and driving cycles will provide a better calculation of models and emission factors.     

Partial stroke testing of process shutdown valves: How to determine the test coverage

Partial stroke testing (PST) has recently been introduced as a semi-automatic means to test process shutdown valves. Normally, this type of testing does not disturb the process and can detect many of the failures that traditionally have been revealed only by functional testing. The fraction of all dangerous failures that are detected by PST is called the PST coverage and is decisive for the effectiveness of the PST. So far, limited guidance on how to determine the PST coverage has been given. This paper discusses the application and limitations of PST and suggests a new procedure for how to determine the PST coverage factor.