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QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds

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Abstract

In the present study, adequate quantitative structure-activity relationship (QSAR) models were developed to analyze the water solubility of some ammonium hexafluorosilicates. All models were developed using structural descriptors calculated by the SiRMS method based on the simplex representation of the molecular structure and Dragon descriptors. Log P, equalized electronegativity, molecular refraction, and molecular weight were used as integral descriptors in addition to 2D structural descriptors. All QSAR models were obtained using the partial least squares (PLS) method. Model M1 examined the influence of various physicochemical and structural factors on the water solubility of the studied compounds. The interpretation results are consistent with the qualitative data of previous experimental works. It was possible to detail the features of the hydrogen bonds effect on the water solubility for investigated compounds The non-trivial nature of the effect of the hydrogen bond was also shown. QSPR model M2 could predict the solubility of new compounds of the studied type with satisfactory accuracy.

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Acknowledgments

Authors greatly appreciate the assistance of PhD Davide Vignati and PhD Mariya Gelmboldt in the preparation of the manuscript and helpful discussion.

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Correspondence to Luidmyla Ognichenko.

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Gelmboldt, V., Ognichenko, L., Shyshkin, I. et al. QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds. Struct Chem 32, 309–319 (2021). https://doi.org/10.1007/s11224-020-01652-3

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