In this study, a QSAR model was developed from a data set consisting of 546 organic molecules, to predict acute aquatic toxicity toward Daphnia magna. A modified k-Nearest Neighbour (kNN) strategy was used as the regression method, which provided prediction only for those molecules with an average distance from the k nearest neighbours lower than a selected threshold. The final model showed good performance (R2 and Q2cv equal to 0.78, Q2ext equal to 0.72). It comprised eight molecular descriptors that encoded information about lipophilicity, the formation of H-bonds, polar surface area, polarisability, nucleophilicity and electrophilicity.

Cassotti, M., Ballabio, D., Consonni, V., Mauri, A., Tetko, I., Todeschini, R. (2014). Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method. ATLA. ALTERNATIVES TO LABORATORY ANIMALS, 42(1), 31-41 [10.1177/026119291404200106].

Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method

CASSOTTI, MATTEO;BALLABIO, DAVIDE;CONSONNI, VIVIANA;MAURI, ANDREA;TODESCHINI, ROBERTO
2014

Abstract

In this study, a QSAR model was developed from a data set consisting of 546 organic molecules, to predict acute aquatic toxicity toward Daphnia magna. A modified k-Nearest Neighbour (kNN) strategy was used as the regression method, which provided prediction only for those molecules with an average distance from the k nearest neighbours lower than a selected threshold. The final model showed good performance (R2 and Q2cv equal to 0.78, Q2ext equal to 0.72). It comprised eight molecular descriptors that encoded information about lipophilicity, the formation of H-bonds, polar surface area, polarisability, nucleophilicity and electrophilicity.
Articolo in rivista - Articolo scientifico
aquatic toxicity, Daphnia magna, genetic algorithms, kNN, QSAR
English
2014
42
1
31
41
none
Cassotti, M., Ballabio, D., Consonni, V., Mauri, A., Tetko, I., Todeschini, R. (2014). Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method. ATLA. ALTERNATIVES TO LABORATORY ANIMALS, 42(1), 31-41 [10.1177/026119291404200106].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/51313
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