Hjm. Verhaar et al., MODELING THE NUCLEOPHILIC REACTIVITY OF SMALL ORGANOCHLORINE ELECTROPHILES - A MECHANISTICALLY BASED QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP, Environmental toxicology and chemistry, 15(6), 1996, pp. 1011-1018
Environmental pollutants can be divided into four broad categories, na
rcosis-type chemicals, less inert (''polar narcosis'') chemicals, reac
tive chemicals, and specifically acting chemicals. For narcosis-type,
or baseline, chemicals and for less inert chemicals, adequate quantita
tive structure-activity relationships (QSARs) are available for estima
tion of toxicity to aquatic species. This is not the case for reactive
chemicals and specifically acting chemicals. A possible approach to d
evelop aquatic toxicity QSARs for reactive chemicals based on simple c
onsiderations regarding their reactivity is given. It is shown that qu
antum chemical calculations on reaction transition states can be used
to quantitatively predict the reactivity of sets of reactive chemicals
. These predictions can then be used to develop aquatic toxicity QSARs
.