Validation of a QSAR model for acute toxicity

SAR and QSAR in Environmental Research
M PavanA Worth

Abstract

In the present study, a quantitative structure--activity relationship (QSAR) model has been developed for predicting acute toxicity to the fathead minnow (Pimephales promelas), the aim being to demonstrate how statistical validation and domain definition are both required to establish model validity and to provide reliable predictions. A dataset of 408 heterogeneous chemicals was modelled by a diverse set of theoretical molecular descriptors by using multivariate linear regression (MLR) and Genetic Algorithm-Variable Subset Selection (GA-VSS). This QSAR model was developed to generate reliable predictions of toxicity for organic chemicals not yet tested, so particular emphasis was given to statistical validity and applicability domain. External validation was performed by using OECD Screening Information Data Set (SIDS) data for 177 High Production Volume (HPV) chemicals, and a good predictivity was obtained (=72.1). The model was evaluated according to the OECD principles for QSAR validation, and compliance with all five principles was established. The model could therefore be useful for the regulatory assessment of chemicals. For example, it could be used to fill data gaps within its chemical domain and contribute to the prio...Continue Reading

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Citations

Jun 15, 2013·Ecotoxicology and Environmental Safety·Kunwar P SinghPremanjali Rai
Jul 8, 2009·Critical Reviews in Food Science and Nutrition·Ulf HammerlingNils-Gunnar Ilbäck
Mar 17, 2007·SAR and QSAR in Environmental Research·A P WorthS Eisenreich
Oct 15, 2008·SAR and QSAR in Environmental Research·A Maunz, C Helma
Jun 15, 2010·SAR and QSAR in Environmental Research·R DarnagD Cherqaoui
Jul 8, 2011·SAR and QSAR in Environmental Research·E M de HaasT Bouwman
May 29, 2014·International Journal of Molecular Sciences·Yan Ting CuiChristina L L Chai
May 1, 2012·Environmental Toxicology and Pharmacology·Yang WenYuanhui Zhao
Feb 26, 2016·SAR and QSAR in Environmental Research·X WuJ Hu
May 25, 2013·Environmental Toxicology and Chemistry·Dave T F Kuo, Dominic M Di Toro
May 16, 2012·Chemical Biology & Drug Design·Eugene MyshkinSvetlana Bureeva
Jul 12, 2010·Molecular Informatics·Alexander Tropsha
Sep 12, 2014·Environmental Toxicology and Chemistry·Guangchao ChenWillie J G M Peijnenburg
Jun 26, 2013·The Science of the Total Environment·Fabiola PizzoEmilio Benfenati
Mar 18, 2015·SAR and QSAR in Environmental Research·M CassottiV Consonni
Jan 20, 2011·Journal of Agricultural and Food Chemistry·Barna BordásTamás Koomíves
Dec 3, 2015·Environmental Toxicology and Chemistry·Laurence H HandPaul Rawlinson
Aug 2, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mihai V Putz, Nicoleta A Dudaş
Apr 29, 2006·SAR and QSAR in Environmental Research·A Gallegos SalinerA P Worth
Apr 12, 2013·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Sevil D YakanOya S Okay
Oct 3, 2017·SAR and QSAR in Environmental Research·J F ArandaP R Duchowicz
Jun 16, 2017·Pest Management Science·Juan J VillaverdePilar Sandín-España
Jun 24, 2009·Chemical Research in Toxicology·Elton ZvinavasheIvonne M C M Rietjens

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