Chemometric Approaches to Evaluate Interspecies Relationships and Extrapolation in Aquatic Toxicity

A QSAR–ICE–SSD model prediction of the PNECs for alkylphenol substances and application in ecological risk assessment for rivers of a megacity

“…The combination of QSAR and ICE models can greatly expand the ability to predict toxicity of untested chemicals, estimate potential effects on untested species, and inform SSDs ( Barron et al, 2012 ; Douziech et al, 2020 ; Raimondo et al, 2022 ; Zhang et al, 2021 ). Several applied studies have demonstrated the comparability of HC 5 s derived from combined QSAR-ICE-SSD models to SSDs developed from measured toxicity ( Bejarano et al, 2017 ; Douziech et al, 2020 ; Golsteijn et al, 2012 ; Gredelj et al, 2018 ; Zhang et al, 2017b ).…”