Experimental determination and prediction of partition coefficients of thioureas and their toxicity to [formula omitted

Abstract

The partition coefficients between n-ocatanol and water of eleven thoureas were determined via the shake-flask method. Moderately high to high correlation coefficients (r = .935 – .995) were calculated for the linear correlation between these partition coefficients and HPLC capacity factors, molecular connectivity indices, Rekker partition coefficients and molecular weight. The combined 1X V plus 5 X V CH 6 X V CH (ring-) connectivity indices proved to be the best predictor (r = .995; s = .13). A crude Reeker fragmental value of 2.72 ± .17 was derived for the thioureic fragment (NCSN). The toxicities of ten thioureas to Photobacterium phosphoreum , determined via the microtox test, appeared to be correlated moderately high to partition coefficients as well as HPLC capacity factors, molecular connectivity and molecular weight (r = .865 – .987).