Partition coefficient and molecular flexibility: the concept of lipophilicity space.

The rationale of this study was to investigate molecular flexibility and its influence on physicochemical properties with a view to uncovering additional information on the fuzzy concept of dynamic molecular structure. Indeed, it is now known that computed molecular interaction fields (MIFs) such as molecular electrostatic potentials (MEPs) and lipophilicity potentials (MLPs) are conformation-dependent, as are dipole moments. A database of 125 compounds was used whose conformational space was explored, while conformation-dependent parameters were computed for each non-redundant conformer found in the conformational space of the compounds. These parameters were the virtual log P (log P(MLP), calculated by a MLP approach), the apolar surface area (ASA), polar surface area (PSA), and solvent-accessible surface (SAS). For each compound, the range taken by each parameter (its property space) was divided by the number of rotors taken as an index of flexibility, yielding a parameter termed 'molecular sensitivity'. This parameter was poorly correlated with others (i.e., it contains novel information) and showed the compounds to fall into two broad classes. 'Sensitive' molecules are those whose computed property ranges are markedly sensitive to conformational effects, whereas 'insensitive' (in fact, less sensitive) molecules have property ranges which are comparatively less affected by conformational fluctuations. A pharmacokinetic application is presented.

Geomorphological method in the elaboration of hazard maps for flash-floods in the municipality of Jucuarán (El Salvador)

This work deals with the elaboration of flood hazard maps. These maps reflect the areas prone to floods based on the effects of Hurricane Mitch in the Municipality of Jucuarán of El Salvador. Stream channels located in the coastal range in the SE of El Salvador flow into the Pacific Ocean and generate alluvial fans. Communities often inhabit these fans can be affected by floods. The geomorphology of these stream basins is associated with small areas, steep slopes, well developed regolite and extensive deforestation. These features play a key role in the generation of flash-floods. This zone lacks comprehensive rainfall data and gauging stations. The most detailed topographic maps are on a scale of 1:25 000. Given that the scale was not sufficiently detailed, we used aerial photographs enlarged to the scale of 1:8000. The effects of Hurricane Mitch mapped on these photographs were regarded as the reference event. Flood maps have a dual purpose (1) community emergency plans, (2) regional land use planning carried out by local authorities. The geomorphological method is based on mapping the geomorphological evidence (alluvial fans, preferential stream channels, erosion and sedimentation, man-made terraces). Following the interpretation of the photographs this information was validated on the field and complemented by eyewitness reports such as the height of water and flow typology. In addition, community workshops were organized to obtain information about the evolution and the impact of the phenomena. The superimposition of this information enables us to obtain a comprehensive geomorphological map. Another aim of the study was the calculation of the peak discharge using the Manning and the paleohydraulic methods and estimates based on geomorphologic criterion. The results were compared with those obtained using the rational method. Significant differences in the order of magnitude of the calculated discharges were noted. The rational method underestimated the results owing to short and discontinuous periods of rainfall data with the result that probabilistic equations cannot be applied. The Manning method yields a wide range of results because of its dependence on the roughness coefficient. The paleohydraulic method yielded higher values than the rational and Manning methods. However, it should be pointed out that it is possible that bigger boulders could have been moved had they existed. These discharge values are lower than those obtained by the geomorphological estimates, i.e. much closer to reality. The flood hazard maps were derived from the comprehensive geomorphological map. Three categories of hazard were established (very high, high and moderate) using flood energy, water height and velocity flow deduced from geomorphological and eyewitness reports.

Interobserver and intraobserver variability of apparent diffusion coefficient measurements in treated malignant hepatic lesions: measurements in the whole lesion versus in the area with the most restricted diffusion

Purpose: The increase of apparent diffusion coefficient (ADC) in treated hepatic malignancies compared to pre-therapeutic values has been interpreted as treatment success; however, the variability of ADC measurements remains unknown. Furthermore, ADC has been usually measured in the whole lesion, while measurements should be probably centered on the area with the most restricted diffusion (MRDA) as it represents potential tumoral residue. Our objective was to compare the inter/intraobserver variability of ADC measurements in the whole lesion and in MRDA. Material and methods: Forty patients previously treated with chemoembolization or radiofrequency were evaluated (20 on 1.5T and 20 on 3.0T). After consensual agreement on the best ADC image, two readers measured the ADC values using separate regions of interest that included the whole lesion and the whole MRDA without exceeding their borders. The same measurements were repeated two weeks later. Spearman test and the Bland-Altman method were used. Results: Interobserver correlation in ADC measurements in the whole lesion and MRDA was as follows: 0.962 and 0.884. Intraobserver correlation was, respectively, 0.992 and 0.979. Interobserver limits of variability (mm2/sec*10-3) were between -0.25/+0.28 in the whole lesion and between -0.51/+0.46 in MRDA. Intraobserver limits of variability were, respectively: -0.25/+0.24 and -0.43/+0.47. Conclusion: We observed a good inter/intraobserver correlation in ADC measurements. Nevertheless, a limited variability does exist, and it should be considered when interpreting ADC values of hepatic malignancies.

Proposal of three thermodynamic variables to discriminate between storms associated with hail and storms with intense rainfall in Catalonia (Proposta de tres variables termodinàmiques per discriminar entre tempestes amb pedregades i tempestes amb pluges intenses)

Between late spring and early fall, the development of storms is common in Catalonia. Despite the fact that they usually produce heavy showers of short duration, they can also involve severe weather with ice pellets or hail. While the latter usually affect inland regions, and there are numerous publications on these cases; the analysis of events affecting the coast and causing damage to public and private properties is not so well developed. The aim of this study is to provide additional thermodynamic indicators that help differentiate storms with hail from storms without hail, considering cases that have affected various regions of Catalonia, mainly coastal areas. The aim is to give more information to improve prognosis and the ability to detail information in these situations. The procedure developed involved the study of several episodes of heavy rainfall and hail that hit Catalonia during the 2003-2009 period, mainly in the province of Girona, and validated the proposal during the campaign of late summer and fall of 2009, as well as 2012. For each case, several variables related to temperature, humidity and wind were analyzed at different levels of the atmosphere, while the information provided by the radio sounding in Barcelona was also taken into account. From this study, it can be concluded that the temperature difference between 500 hPa and 850 hPa, the humidity in the lower layers of the atmosphere and the LI index are good indicators for the detection of storms with associated hail.

Genetic characterization of ninety elite soybean cultivars using coefficient of parentage

The objective of this work was to estimate the coefficient of parentage and to understand the genetic structure of 90 elite soybean cultivars, which are adapted to different Brazilian environments. A total of 4,005 coefficients of parentage (f) were obtained and used to group the cultivars by UPGMA method. The constructed dendrogram showed several related cultivar groups which shared similar ancestors and clearly showed the genetic structure of the main Brazilian cultivars. Effective population sizes (Ne) were also estimated for cultivars in different generations. The average f = 0.2124 value, obtained from cultivars classified into four decades according to the release year, suggested effective soybean population sizes of 11 and 13 calculated using arithmetic and weighted means, respectively. The relatively small Ne and the high parentage coefficient support the conclusion that there is a high similarity degree among the main soybean cultivars in Brazil.

Maize yield and rainfall on different spatial and temporal scales in Southern Brazil

This study aimed to establish relationships between maize yield and rainfall on different temporal and spatial scales, in order to provide a basis for crop monitoring and modelling. A 16-year series of maize yield and daily rainfall from 11 municipalities and micro-regions of Rio Grande do Sul State was used. Correlation and regression analyses were used to determine associations between crop yield and rainfall for the entire crop cycle, from tasseling to 30 days after, and from 5 days before tasseling to 40 days after. Close relationships between maize yield and rainfall were found, particularly during the reproductive period (45-day period comprising the flowering and grain filling). Relationships were closer on a regional scale than at smaller scales. Implications of the crop-rainfall relationships for crop modelling are discussed.

Scale effect in hazard assessment - application to daily rainfall

Daily precipitation is recorded as the total amount of water collected by a rain-gauge in 24h. Events are modelled as a Poisson process and the 24h precipitation by a Generalized Pareto Distribution (GPD) of excesses. Hazard assessment is complete when estimates of the Poisson rate and the distribution parameters, together with a measure of their uncertainty, are obtained. The shape parameter of the GPD determines the support of the variable: Weibull domain of attraction (DA) corresponds to finite support variables, as should be for natural phenomena. However, Fréchet DA has been reported for daily precipitation, which implies an infinite support and a heavy-tailed distribution. We use the fact that a log-scale is better suited to the type of variable analyzed to overcome this inconsistency, thus showing that using the appropriate natural scale can be extremely important for proper hazard assessment. The approach is illustrated with precipitation data from the Eastern coast of the Iberian Peninsula affected by severe convective precipitation. The estimation is carried out by using Bayesian techniques

A cophenetic correlation coefficient for Tocher's method

The objective of this work was to propose a way of using the Tocher's method of clustering to obtain a matrix similar to the cophenetic one obtained for hierarchical methods, which would allow the calculation of a cophenetic correlation. To illustrate the obtention of the proposed cophenetic matrix, we used two dissimilarity matrices - one obtained with the generalized squared Mahalanobis distance and the other with the Euclidean distance - between 17 garlic cultivars, based on six morphological characters. Basically, the proposal for obtaining the cophenetic matrix was to use the average distances within and between clusters, after performing the clustering. A function in R language was proposed to compute the cophenetic matrix for Tocher's method. The empirical distribution of this correlation coefficient was briefly studied. For both dissimilarity measures, the values of cophenetic correlation obtained for the Tocher's method were higher than those obtained with the hierarchical methods (Ward's algorithm and average linkage - UPGMA). Comparisons between the clustering made with the agglomerative hierarchical methods and with the Tocher's method can be performed using a criterion in common: the correlation between matrices of original and cophenetic distances.

Guidelines for irrigation scheduling of banana crop in São Francisco Valley, Brazil. II - Water consumption, crop coefficient, and physiologycal behavior

The water consumption and the crop coefficient of the banana cv. Pacovan were estimated in Petrolina County, northeastern Brazil, in order to establish guidelines to irrigation water management. Evaluations were carried out since planting in January 1999 to the 3rd harvest in September 2001 on a microsprinkler irrigated orchard, with plants spaced in a 3 x 3 m grid. Average daily water consumption was 3.9, 4.0, and 3.3 mm in the 1st, 2nd and 3rd growing seasons, respectively. Crop coefficient values increased from 0.7 (vegetative growth) to 1.1 (flowering). Even with high soil water availability, transpiration was reduced due to high evaporative demand.

Rainfall is a risk factor for sporadic cases of Legionella pneumophila Pneumonia

It is not known whether rainfall increases the risk of sporadic cases of Legionella pneumonia. We sought to test this hypothesis in a prospective observational cohort study of non-immunosuppressed adults hospitalized for community-acquired pneumonia (1995-2011). Cases with Legionella pneumonia were compared with those with non-Legionella pneumonia. Using daily rainfall data obtained from the regional meteorological service we examined patterns of rainfall over the days prior to admission in each study group. Of 4168 patients, 231 (5.5%) had Legionella pneumonia. The diagnosis was based on one or more of the following: sputum (41 cases), antigenuria (206) and serology (98). Daily rainfall average was 0.556 liters/m2 in the Legionella pneumonia group vs. 0.328 liters/m2 for non-Legionella pneumonia cases (p = 0.04). A ROC curve was plotted to compare the incidence of Legionella pneumonia and the weighted median rainfall. The cut-off point was 0.42 (AUC 0.54). Patients who were admitted to hospital with a prior weighted median rainfall higher than 0.42 were more likely to have Legionella pneumonia (OR 1.35; 95% CI 1.02-1.78; p = .03). Spearman Rho correlations revealed a relationship between Legionella pneumonia and rainfall average during each two-week reporting period (0.14; p = 0.003). No relationship was found between rainfall average and non-Legionella pneumonia cases (−0.06; p = 0.24). As a conclusion, rainfall is a significant risk factor for sporadic Legionella pneumonia. Physicians should carefully consider Legionella pneumonia when selecting diagnostic tests and antimicrobial therapy for patients presenting with CAP after periods of rainfall.

Effect of radar rainfall time resolution on the predictive capability of a distributed hydrologic model

The performance of a hydrologic model depends on the rainfall input data, both spatially and temporally. As the spatial distribution of rainfall exerts a great influence on both runoff volumes and peak flows, the use of a distributed hydrologic model can improve the results in the case of convective rainfall in a basin where the storm area is smaller than the basin area. The aim of this study was to perform a sensitivity analysis of the rainfall time resolution on the results of a distributed hydrologic model in a flash-flood prone basin. Within such a catchment, floods are produced by heavy rainfall events with a large convective component. A second objective of the current paper is the proposal of a methodology that improves the radar rainfall estimation at a higher spatial and temporal resolution. Composite radar data from a network of three C-band radars with 6-min temporal and 2 × 2 km2 spatial resolution were used to feed the RIBS distributed hydrological model. A modification of the Window Probability Matching Method (gauge-adjustment method) was applied to four cases of heavy rainfall to improve the observed rainfall sub-estimation by computing new Z/R relationships for both convective and stratiform reflectivities. An advection correction technique based on the cross-correlation between two consecutive images was introduced to obtain several time resolutions from 1 min to 30 min. The RIBS hydrologic model was calibrated using a probabilistic approach based on a multiobjective methodology for each time resolution. A sensitivity analysis of rainfall time resolution was conducted to find the resolution that best represents the hydrological basin behaviour.

Validation of and comparison between a semidistributed rainfall-runoff hydrological model (PREVAH) and a spatially distributed snow-evolution model (SnowModel) for snow cover prediction in mountain ecosystems

Snow cover is an important control in mountain environments and a shift of the snow-free period triggered by climate warming can strongly impact ecosystem dynamics. Changing snow patterns can have severe effects on alpine plant distribution and diversity. It thus becomes urgent to provide spatially explicit assessments of snow cover changes that can be incorporated into correlative or empirical species distribution models (SDMs). Here, we provide for the first time a with a lower overestimation comparison of two physically based snow distribution models (PREVAH and SnowModel) to produce snow cover maps (SCMs) at a fine spatial resolution in a mountain landscape in Austria. SCMs have been evaluated with SPOT-HRVIR images and predictions of snow water equivalent from the two models with ground measurements. Finally, SCMs of the two models have been compared under a climate warming scenario for the end of the century. The predictive performances of PREVAH and SnowModel were similar when validated with the SPOT images. However, the tendency to overestimate snow cover was slightly lower with SnowModel during the accumulation period, whereas it was lower with PREVAH during the melting period. The rate of true positives during the melting period was two times higher on average with SnowModel with a lower overestimation of snow water equivalent. Our results allow for recommending the use of SnowModel in SDMs because it better captures persisting snow patches at the end of the snow season, which is important when modelling the response of species to long-lasting snow cover and evaluating whether they might survive under climate change.

Torrential rainfall in northeast of the Iberian Peninsula: synoptic patterns and WeMO influence

This study presents a catalogue of synoptic patterns of torrential rainfall in northeast of the Iberian Peninsula (IP). These circulation patterns were obtained by applying a T-mode Principal Component Analysis (PCA) to a daily data grid (NCEP/NCAR reanalysis) at sea level pressure (SLP). The analysis made use of 304 days which recorded >100 mm in one or more stations in provinces of Barcelona, Girona and Tarragona (coastland area of Catalonia) throughout the 1950-2005 period. The catalogue comprises 7 circulation patterns showing a great variety of atmospheric conditions and seasonal or monthly distribution. Likewise, we computed the mean index value of the Western Mediterranean Oscillation index (WeMOi) for the synoptic patterns obtained by averaging all days grouped in each pattern. The results showed a clear association between the negative values of this teleconnection index and torrential rainfall in northeast of the IP. We therefore put forward the WeMO as an essential tool for forecasting heavy rainfall in northeast of Spain