Prediction of Critical Micelle Concentration of Nonionic Surfactants by a Quantitative Structure – Property Relationship

Anna      Mozrzymas; Bozenna      Rozycka-Roszak

doi:10.2174/138620710790218195

Abstract

A quantitative structure – property relationship (QSPR) was used to predict the critical micelle concentration (cmc) of nonionic surfactants. The relation was developed for a diverse set of 23 nonionic surfactants (r = 0.99, F-test = 1042.5) employing the connectivity and valence connectivity indices only. The molecular connectivity indices were calculated for the whole molecule which was a simple and general approach.

Keywords: Nonionic surfactants, QSPR, cmc, connectivity indices

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Combinatorial Chemistry & High Throughput Screening

Title: Prediction of Critical Micelle Concentration of Nonionic Surfactants by a Quantitative Structure – Property Relationship

Volume: 13 Issue: 1

Author(s): Anna Mozrzymas and Bozenna Rozycka-Roszak

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Keywords: Nonionic surfactants, QSPR, cmc, connectivity indices

Abstract: A quantitative structure – property relationship (QSPR) was used to predict the critical micelle concentration (cmc) of nonionic surfactants. The relation was developed for a diverse set of 23 nonionic surfactants (r = 0.99, F-test = 1042.5) employing the connectivity and valence connectivity indices only. The molecular connectivity indices were calculated for the whole molecule which was a simple and general approach.

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Mozrzymas Anna and Rozycka-Roszak Bozenna, Prediction of Critical Micelle Concentration of Nonionic Surfactants by a Quantitative Structure – Property Relationship, Combinatorial Chemistry & High Throughput Screening 2010; 13 (1) . https://dx.doi.org/10.2174/138620710790218195