Recebido em 4/6/12; aceito em 17/7/12; publicado na web em 26/10/12The Annonaceae family is distributed throughout Neotropical regions of the world. In Brazil, it covers nearly all natural formations particularly Annona, Xylopia and Polyalthia and is characterized chemically by the production of sources of terpenoids (mainly diterpenes), alkaloids, steroids, polyphenols and, flavonoids. Studies from 13 C NMR data of diterpenes related with their botanical occurrence were used to generate self-organizing maps (SOM). Results corroborate those in the literature obtained from morphological and molecular data for three genera and the model can be used to project other diterpenes. Therefore, the model produced can predict which genera are likely to contain a compound.
This paper is dedicated to Prof. Paola Gramatica on the occasion of her retirement.Abstract: The increase of chemical pollutants detected in different aquatic environments over the past few years has been in the focus of several studies related to their occurrence, transport, fate, and hazards, or risks to human and environmental health. In Brazil, recent studies have been conducted on the occurrence of a series of organic micropollutants (OMPs) in aquatic environments. Nevertheless, the toxicological information and environmental behavior for most of these pollutants are still difficult to evaluate. We obtained consensus models using a combina-tion of VolSurf and Dragon descriptors and Random Forest approach to predict the toxicity against Daphnia magna and Pimephales promelas for compounds identified in different sources of water in Brazil. The models showed satisfactory performance when compared with other approaches, such as Toxicity Estimation Software Tool (T.E.S.T.), etc. Both models can be used as complementary tools to aid in the prediction of organic compounds against both organisms.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.