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Compatibility of functional groups in K ow ‐based QSARs: Application to nitro compounds
Author(s) -
Banerjee Sujit,
Williams Chris L.
Publication year - 1993
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620121011
Subject(s) - unifac , quantitative structure–activity relationship , nitro , compatibility (geochemistry) , chemistry , solubility , group contribution method , biological system , phase (matter) , organic chemistry , stereochemistry , materials science , phase equilibrium , biology , alkyl , composite material
Nitro compounds are particularly difficult to handle in simple K ow ‐based QSARs, owing to differences in their lipid‐phase activity coefficients. These differences can be corrected, in part, through inclusion of a term in octanol solubility. A procedure for identifying potentially incompatible groups in a given QSAR is suggested. The quality of a QSAR is best if the interactions of the functional groups involved with octanol fall within a narrow range. These interactions are easily calculated by the UNIFAC method.