Optimal descriptors calculated in the presence of correlation weights in molecular graph of different kinds of vertices (i.e. chemical elements, e.g. H, C, O, etc.) and different Morgan extended connectivity of third-order values are reasonably better models of the acute aquatic toxicity (-log[LC50]) of benzene derivatives. Statistical characteristics of the model are the following: on training set n = 44, r2 = 0.8982, s = 0.251, F = 371; on test set n = 25, r2 = 0.9181, s = 0.234, F = 258.
- Acute aquatic toxicity of benzene derivatives
- Correlation weighting of local (atomic) graph invariants
- Morgan extended connectivity
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics