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Modelling phytotoxic activity of herbicidal triazines by molecular properties: A pls approach
Author(s) -
Cesareo D.,
Tosato M. L.,
Clementi S.
Publication year - 1987
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.5620061103
Subject(s) - quantitative structure–activity relationship , partial least squares regression , biological system , phytotoxicity , chemistry , molecular descriptor , variance (accounting) , latent variable , mathematics , statistics , stereochemistry , botany , biology , accounting , business
The phytotoxicity of herbicidal triazines has been analyzed as a function of a number of physicochemical molecular properties by the PLS (partial least squares in latent variables) method for the purpose of generating QSAR‐type models. The analysis was carried out on an initial set of 20 chemicals; the PLS models were able to explain percentages of the variance of the activity up to 91%. In each model the variance of the phytotoxicity was mainly explained in terms of four out of the eight considered descriptors: practically all information needed for modelling the biological activity was contained into descriptors related to the mobility of triazines and, in particular, to their partitioning among phases of different chemical composition and polarity. No relevance was found for such descriptors as molecular weight, redox properties, and ionization constants.