Data used to apply the three-step strategy for predicting algae growth inhibition toxicity [1].

Table I lists the names of the 309 chemicals selected from the data set of 425 chemicals in Kusk et al. [2], along with the SMILES strings used to calculate their physicochemical properties (log <i>P</i>, log <i>D</i> at pH10, log <i>S</i>₀, and log <i>S</i>_w) by means of ACD/Labs [3]. Tables II, III, and IV list log (1/48h-algal EC₅₀ [mM]) values, physicochemical properties, and values used for Steps 1–3 of the three-step strategy [1]; values are from the algal toxicity data set of Kusk et al. [2].<br>Log <i>P</i>: log of octanol–water partition coefficient, calculated with ACD/Labs using Consensus LogP values. <br>Log <i>D</i> at pH 10: log of octanol–water distribution coefficient at pH 10 (log <i>D</i>_pH10 in Tables II, III, and IV), calculated with ACD/Labs using the Consensus LogP and GALAS pKa modules.<br>Log <i>S</i>₀: log of intrinsic solubility (i.e., solubility of the neutral form [mol L⁻¹]) in water at 25 °C, calculated with the GALAS algorithm in ACD/Labs.<br>Log <i>S</i>_w: log of solubility in pure water along with pH of the resulting solution (mol L⁻¹ with a defined pH), calculated with the GALAS algorithm in ACD/Labs.<br>Values of log (1/48h-algal EC₅₀ [mM]) were calculated by converting EC₅₀ values in milligrams per liter to the corresponding millimolar values by using the molecular weights listed in the supplemental data of ref. [2]. <br><br>[1] Furuhama A, Hasunuma K, Hayashi TI, Tatarazako N (2016) Predicting algal growth inhibition toxicity: three-step strategy using structural and physicochem-ical properties. SAR QSAR Environ Res 27:343–362.<br>[2] Kusk KO, Christensen AM, Nyholm N (2018) Algal growth inhibition test re-sults of 425 organic chemical substances. Chemosphere 204:405–412.<br>[3] ACD/Labs, version 2018 (2018). Advanced Chemistry Development, Inc., To-ronto, ON, Canada.<br><br>