A novel approach to predict aquatic toxicity from molecular structure

The main aim of the study was to develop quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity using atom-based non-stochastic and stochastic linear indices. The used dataset consist of 392 benzene derivatives, separated into training and test sets, for which toxicity data to the ciliate Tetrahymena pyriformis were available. Using multiple linear regression, two statistically significant QSAR models were obtained with non-stochastic (R2=0.791 and s=0.344) and stochastic (R2=0.799 and s=0.343) linear indices. A leave-one-out (LOO) cross-validation procedure was carried out achieving values of q2=0.781 (scv=0.348) and q2=0.786 (scv=0.350), respectively. In addition, a validation through an external test set was performed, which yields significant values of Rpred2 of 0.762 and 0.797. A brief study of the influence of the statistical outliers in QSAR's model development was also carried out. Finally, our method was compared with other approaches implemented in the Dragon software achieving better results. The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity.     

A numerical investigation of the influence time distribution in a shallow coastal lagoon environment of the Gulf of California

Environmental Fluid Mechanics - The influence time distribution in Santa María La Reforma coastal lagoon, which is one of the most productive ecosystems in Mexico, has been numerically...     

Bed load transport of sediments and morphodynamics in the Topolobampo coastal lagoon system,Mexico

The Topolobampo coastal lagoon system, located on the eastern side of the Gulf of California, is a marine zone of considerable economic importance with vessel traffic, dredging operations and aquaculture development. Despite its relevance as a conservation site, this ecosystem has been poorly studied. Since life in marine substrates is abundant, we investigated the capability of tidal hydrodynamics in the lagoon to erode and to accumulate sediment. We calculated the morphodynamics caused by bed load sediment transport applying a two dimensional non-linear hydrodynamic finite difference model. Bed erosion and accretion patterns of sediment (for specific grain size: 170 μm) were determined from the divergence of sediment transport. After a year of numerical simulation of sediment transport the areas of noticeable changes on the bottom of the lagoon have been revealed. Most of sediment accretion took place in the narrow steeped channel connecting the Topolobampo and Ohuira sections. This area appears characterized by the presence of high tidal velocity gradients. Another finding was that accretion areas were coupled with erosion zones in an alternating form. This outcome suggests that sediment do not travel long distances but is deposited nearby the erosion sites. The results are strong evidence of the influence of tidal hydrodynamics on the sediments distribution in the Topolobampo coastal lagoon system and on the generation of substrates where marine life may find protection.