QSARs from mathematical models: systemic behavior of pesticides
1995
Kleier, D.A.
Quantitative structure-activity relationships (QSAR's) are usually established by a statistical analysis of a matrix of property data for a series of compounds. QSAR's can also be established by experimentally validating a mathematical model. Such a first principles model has been developed for phloem systemicity of a compound as a function of its physical properties such as partition coefficients and acid dissociation constants. This model has been validated by both systematic experimental studies, and general observations concerning the phloem systemicity of pesticides. The mathematical model can account for the sensitivity of systemicity to plant parameters and has recently been used to design a phloem systemic pro-nematicide.
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