WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS
ABSTRACT The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM- 3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon compounds (CHC's). The obtained QSPR model is predictive and o...
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| Format: | Article |
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[Yogyakarta] : Universitas Gadjah Mada
2008
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| Summary: | ABSTRACT
The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-
3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon
compounds (CHC's). The obtained QSPR model is predictive and only requires four WHIM-3D descriptors in the
calculation. The correlation equation of the model that is based on a training set of 50 CHC's compound has
statistical parameters: standard coefficient correlation (~) =0.948 |
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