Comparison of QSAR and QSPR Based Aquatic Toxicity for Mixed Surfactants

Abstract

Abstract In the present study, quantitative structure‐activity relationship (QSAR) equations were derived using the logarithm of the octanol/water partition co‐efficient for the prediction of acute aquatic toxicity of mixed surfactant systems. Further mixed surfactant systems of an anionic surfactant (sodium lauryl sulfate) and several nonionic surfactants (alkyl polyglucoside) of different hydrophobic chain lengths were taken together to calculate the parameter pEC50. Quantitative structure‐properties relationship (QSPR) equations based on pC20, and A min were developed from the surface tension data to predict pEC50 values and compared with QSAR derived pEC50 values to understand the probable mechanisms of action of the mixed surfactants blends for aquatic toxicity. The established QSAR and QSPR equations for mixed surfactants indicate that given blends of surfactants act as a polar narcotic.