An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis

This study presents an analysis of the ability of a two-parameter response surface, a multiple linear regression and a neural network model to produce global quantitative structure-activity relationships (QSARs) to predict the toxic potency of phenols to Tetrahymena pyriformis. The phenolic toxicity data set analysed is characterised by multiple mechanisms of toxic action. The study aimed to evaluate the confidence that can be applied to the modelling of the differing mechanisms of action. Assessment of confidence was decided in terms of whether the statistics for the global models reflect the ability of the QSARs to model the individual mechanisms of toxic action present in the data set. The results showed that the global statistics only reflected the ability of models to predict the two non-covalent mechanisms (polar narcosis and respiratory uncoupling), with the metabolically transformed and electrophilic mechanism (pre-electrophiles and soft electrophiles) being modelled poorly by all three model building methods. The results confirm the difficulty in modelling electrophilic mechanisms of toxic action. The results also highlight the fact that this poor predictivity is often 'hidden' in good statistical fit of some global models. In particular these results emphasise that for practical predictive purposes the mechanistic applicability domain is required to give confidence to estimated toxicity values.     

Simulations of the flow in the Mahakam river–lake–delta system,Indonesia

Large rivers often present a river–lake–delta system, with a wide range of temporal and spatial scales of the flow due to the combined effects of human activities and various natural factors, e.g., river discharge, tides, climatic variability, droughts, floods. Numerical models that allow for simulating the flow in these river–lake–delta systems are essential to study them and predict their evolution under the impact of various forcings. This is because they provide information that cannot be easily measured with sufficient temporal and spatial detail. In this study, we combine one-dimensional sectional-averaged (1D) and two-dimensional depth-averaged (2D) models, in the framework of the finite element model SLIM, to simulate the flow in the Mahakam river–lake–delta system (Indonesia). The 1D model representing the Mahakam River and four tributaries is coupled to the 2D unstructured mesh model implemented on the Mahakam Delta, the adjacent Makassar Strait, and three lakes in the central part of the river catchment. Using observations of water elevation at five stations, the bottom friction for river and tributaries, lakes, delta, and adjacent coastal zone is calibrated. Next, the model is validated using another period of observations of water elevation, flow velocity, and water discharge at various stations. Several criteria are implemented to assess the quality of the simulations, and a good agreement between simulations and observations is achieved in both calibration and validation stages. Different aspects of the flow, i.e., the division of water at two bifurcations in the delta, the effects of the lakes on the flow in the lower part of the system, the area of tidal propagation, are also quantified and discussed.     

Bayesian analysis of Jolly-Seber type models

We propose the use of finite mixtures of continuous distributions in modelling the process by which new individuals, that arrive in groups, become part of a wildlife population. We demonstrate this approach using a data set of migrating semipalmated sandpipers (Calidris pussila) for which we extend existing stopover models to allow for individuals to have different behaviour in terms of their stopover duration at the site. We demonstrate the use of reversible jump MCMC methods to derive posterior distributions for the model parameters and the models, simultaneously. The algorithm moves between models with different numbers of arrival groups as well as between models with different numbers of behavioural groups. The approach is shown to provide new ecological insights about the stopover behaviour of semipalmated sandpipers but is generally applicable to any population in which animals arrive in groups and potentially exhibit heterogeneity in terms of one or more other processes.