Molekular Connectivity Indizes als strukturchemische Stoffparameter ökotoxikologischer Relevanz

The molecular connectivity index developed by Randic as a numerical expression characterizes the position and bond of atoms in the molecular structure. Since significant correlations between the molar refraction as well as electron polarizability and ecotoxicologically relevant parameters of substances were determined in the preceding investigations, such connections are investigated also for this index and sorption coefficients, bioconcentration factors and toxicity data. By the example of 56 differentiated organic substances, significant regression relations are demonstrated between bioconcentration factors, sorption coefficients and toxicity data as well as the valency molecular connectivity indices. By these regressions it is possible to determine essential distribution and action parameters of chemical substances from the structure for assesing an ecotoxicological risk. The possibilities resulting from this for predicting ecotoxicologically relevant parameters of substances are discussed.