Quantitative structure–activity relationship (QSAR) models for predicting acute toxicity to Daphnia magna are often associated with poor performances, urging the need for improvement to meet REACH requirements. The aim of this study was to evaluate the accuracy, stability and reliability of a previously published QSAR model by means of further external validation and to optimize its performance by means of extension to new data as well as a consensus approach. The previously published model was validated with a large set of new molecules and then compared with ChemProp model, from which most of the validation data were taken. Results showed better performance of the proposed model in terms of accuracy and percentage of molecules outside the applicability domain. The model was re-calibrated on all the available data to confirm the efficacy of the similarity-based approach. The extended dataset was also used to develop a novel model based on the same similarity approach but using binary fingerprints to describe the chemical structures. The fingerprint-based model gave lower regression statistics, but also less unpredicted compounds. Eventually, consensus modelling was successfully used to enhance the accuracy of the predictions and to halve the percentage of molecules outside the applicability domain.

Cassotti, M., Consonni, V., Mauri, A., Ballabio, D. (2014). Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia Magna. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 25, 1013-1036 [10.1080/1062936X.2014.977818].

Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia Magna

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

Abstract

Quantitative structure–activity relationship (QSAR) models for predicting acute toxicity to Daphnia magna are often associated with poor performances, urging the need for improvement to meet REACH requirements. The aim of this study was to evaluate the accuracy, stability and reliability of a previously published QSAR model by means of further external validation and to optimize its performance by means of extension to new data as well as a consensus approach. The previously published model was validated with a large set of new molecules and then compared with ChemProp model, from which most of the validation data were taken. Results showed better performance of the proposed model in terms of accuracy and percentage of molecules outside the applicability domain. The model was re-calibrated on all the available data to confirm the efficacy of the similarity-based approach. The extended dataset was also used to develop a novel model based on the same similarity approach but using binary fingerprints to describe the chemical structures. The fingerprint-based model gave lower regression statistics, but also less unpredicted compounds. Eventually, consensus modelling was successfully used to enhance the accuracy of the predictions and to halve the percentage of molecules outside the applicability domain.
Articolo in rivista - Articolo scientifico
QSAR, chemometrics, validation, acute aquatic toxicity
English
2014
25
1013
1036
none
Cassotti, M., Consonni, V., Mauri, A., Ballabio, D. (2014). Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia Magna. SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 25, 1013-1036 [10.1080/1062936X.2014.977818].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/57911
Citazioni
  • Scopus 15
  • ???jsp.display-item.citation.isi??? 15
Social impact