aug-MIA-QSPR modelling of the toxicities of anilines and phenols to Vibrio fischeri and Pseudokirchneriella subcapitata

• Toxicities to living organisms were using aug-MIA-QSAR models.
• Chlorination in phenols and anilines increases ecotoxicity.
• Hydrophobicity does not describe toxicities completely.
• Molecular shape and atomic sizes and other atomic properties are descriptive.

Aniline and phenol derivatives are known as aquatic pollutants, while the bacteria Vibrio fischeri and the algae Pseudokirchneriella subcapitata are widely used as ecotoxicological indicators. The toxicities of a series of aniline and phenol derivatives toward these living systems have been modelled using an augmented multivariate image analysis applied to quantitative structure–property relationship (aug-MIA-QSPR). The models for both organisms were found to be highly predictive and reliable for the estimation of properties of similar compounds, given the satisfactory validation performances. In addition, principal component analysis (PCA) has been performed using the aug-MIA descriptors to search for clusters comprised by compounds with different levels of environmental hazard.