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Comparison of QSAR and QSPR Based Aquatic Toxicity for Mixed Surfactants

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  • Published:
Journal of Surfactants and Detergents

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, \( \Delta G^{{\text{ $ ^\circ $ }}}_{{{\text{ad}}}} \) 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.

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Abbreviations

SLS:

Sodium lauryl sulfate

APG:

Alkyl polyglucoside

\( \Delta G^{^\circ }_{{{\text{ad}}}} \) :

Gibbs free energy for adsorption

A min :

Area minimum

QSAR:

Quantitative structure activity relationship

QSPR:

Quantitative structure property relationship

log P :

Octanol/water patrician co-efficient

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Authors and Affiliations

  1. Department of Chemistry, Institute of Chemical Technology, University of Mumbai, Matunga, Mumbai, 400 019, India

    Vishal Y. Joshi, Mahesh M. Kadam & Manohar R. Sawant

Authors
  1. Vishal Y. Joshi
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  2. Mahesh M. Kadam
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  3. Manohar R. Sawant
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Correspondence to Manohar R. Sawant.

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Joshi, V.Y., Kadam, M.M. & Sawant, M.R. Comparison of QSAR and QSPR Based Aquatic Toxicity for Mixed Surfactants. J Surfact Deterg 10, 25–34 (2007). https://doi.org/10.1007/s11743-007-1013-y

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  • DOI: https://doi.org/10.1007/s11743-007-1013-y

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