Fig. 1.

Scatter plots of (A) the octanol-water partition coefficient (logP_o/w) vs. energy difference between the highest occupied and the lowest unoccupied frontier orbitals (ΔE) and (B) the octanol-water distribution coefficient (logD_o/w) vs. ΔE. The 555 compounds represented are colored by category of concern for acute aquatic toxicity as described in Table 1 (red, high concern; orange, medium concern; yellow, low concern; green, no concern) based on a 96-h toxicity assay of the fathead minnow (44).