Abstract: The process of validation of computational models (e.g., QSARs) may become the most important step in their development. Different requirements for the reliability and predictability of QSAR models have been described in the literature. Despite these formal recommendations there are few practical rules as to when to cease adding variables to a QSAR (i.e., what ...

Abstract: The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure–activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable ...

Abstract: A series of 37 aliphatic and aromatic sulfur-containing compounds were evaluated in 2-day Tetrahymena pyriformis population growth impairment assay. The results indicate that, except for select compounds, the in-ring sulfur-containing compounds, sulfates, sulfites, thiols, sulfones, and sulfoxides model as neutral and noncovalent-reacting narcotics. Abiotic ...