Xavier Louchart

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done. The considered processes were water dissolution, dissociation, volatilization, retention on soils and sediments (mainly adsorption and desorption), degradation (biotic and abiotic), and absorption by plants. A total of 790 equations involving 686 structural molecular descriptors are reported to estimate 90 environmental parameters related to these processes. A significant number of equations was found for dissociation process (pKa), water dissolution or hydrophobic behavior (especially through the KOW parameter), adsorption to soils and biodegradation. A lack of QSAR was observed to estimate desorption or potential of transfer to water. Among the 686 molecular descriptors, five were found to be dominant in the 790 collected equations and the most generic ones: four quantum-chemical descriptors, the energy of the highest occupied molecular orbital (EHOMO) and the energy of the lowest unoccupied molecular orbital (ELUMO), polarizability (α) and dipole moment (μ), and one constitutional descriptor, the molecular weight. Keeping in mind that the combination of descriptors belonging to different categories (constitutional, topological, quantum-chemical) led to improve QSAR performances, these descriptors should be considered for the development of new QSAR, for further predictions of environmental parameters. This review also allows finding of the relevant QSAR equations to predict the fate of a wide diversity of compounds in the environment.

Effect of spatial heterogeneities of water fluxes and application pattern on cadusafos fate on banana-cultivated andosols.

In tropical humid environments under intensive banana production, pesticide transfer in waters can be of particular concern due to heavy rainfall, steep slopes, and soils with high infiltration capacities. The transfer in percolation and runoff waters of the nematicide cadusafos was investigated during a three month field experiment. The spatial heterogeneity of the banana plantation was taken into account by measuring percolation fluxes both under the banana plants and in the interrows with a specially designed lysimeter device installed at 60 cm depth. At the field scale, 0.34% of the pesticide applied was transferred in percolation, 0.13% in runoff. Forty-nine percent of cadusafos losses occurred by percolation under the banana plants, 23% by interrow percolation, and 28% by runoff. Losses were highest during the three weeks following cadusafos application, and this is also when dissipation in the soil was highest (calculated half-life in the soil: 7d). After this period, losses of cadusafos were low, both in soil and waters. Under the banana plant, saturated fluxes carried most of the pesticide, despite total percolation fluxes being at least five-times higher than saturated ones. Although overall pesticide transfer in water was low (0.5% of applied), it was not negligible due to the frequency of pesticide application in these areas.

Dynamique de la mobilisation et du transfert du diuron par ruissellement

Abstract The variation in the availability of diuron to transport by overland flow was studied in a vineyard field under a Mediterranean climate during three years. The availability of diuron decreased with time due to the dissipation of diuron in the topsoil and the decrease of its accessibility by runoff water, which is not represented in pesticide transfer modelling. Thus, calculated concentrations of diuron with simple and actual relations are always greater than those measured in the overland flow.