Dataset for: QSAR-based estimation of SSD parameters – an exploratory investigation
datasetposted on 12.12.2019 by Renske P. J. Hoondert, Rik Oldenkamp, Dick de Zwart, Dik van de Meent, Leo Posthuma
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
Ecological risk assessments are hampered by limited availability of ecotoxicity data. The present study aimed to explore the possibility of deriving SSD (species sensitivity distribution) parameters for non-tested compounds, based on simple physicochemical characteristics, known SSDs for data-rich compounds and a QSAR-type approach. The median toxicity of a data-poor chemical for species assemblages significantly varies with values of the physicochemical descriptors, especially when based on high quality SSD data (either from acute EC50s or chronic NOECs). Beyond exploratory uses, we discussed how the precision of QSAR-based SSDs can be improved to construct models that accurately predict the SSD-parameters of data poor chemicals. The current models show that the concept of QSAR-based SSDs supports screening-level evaluations of the potential ecotoxicity of compounds for which data are lacking.