PREDICTION OF PARTITION-COEFFICIENT AND TOXICITY FOR PHENYLTHIO PHENYLSULFINYL, AND PHENYLSULFONYL ACETATES

The log K-ow values of 27 phenylthio, phenylsulfinyl, and phenylsulfonyl acetates were determined by the shake-flask method. Their capacity factors were determined by RP-H PLC with C18 column and methanol-water eluent. Partial molecular connectivity indices were calculated for these compounds and used to describe their log K-ow values and toxicities to Photo-bacterium phosphoreum. Results demonstrated that while both the HPLC results and the molecular connectivity indices (MCls) could be used to predict the K-ow far all of the compounds, the MCl method was more accurate. The correlation between toxicity and molecular connectivity index was also significant, and the correlation was better than a previous sigma and E(s) analysis.