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WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS
Indonesian Journal of Chemistry
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 (R2)doi:10.22146/ijc.21650 fatcat:bsmkm5r4kvddnfnwirupduzbhi