A Quantitative Structure-Property Relationship (QSPR) Study of aliphatic alcohols by the method of dividing the molecular structure into substructure. [PDF]
Int J Mol Sci, 2011 A quantitative structure–property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol–water partition coefficient (lg POW), water solubility (lg W) and the ...
Liu F, Cao C, Cheng B.
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Study of quantitative structure-property relationship for density of ionic liquids based on Monte Carlo optimization [PDF]
MATEC Web of Conferences, 2022 Ionic liquids (ILs) have attracted increasing interests and applications due to its unique physiochemical properties. Density is a vital physical property of ILs.
Jia Xingang +3 more
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Quantitative Structure-Property Relationship Modelling for the Prediction of Singlet Oxygen Generation by Heavy-Atom-Free BODIPY Photosensitizers*. [PDF]
Chemistry, 2021 Heavy-atom-free sensitizers forming long-living triplet excited states via the spin-orbit charge transfer intersystem crossing (SOCT-ISC) process have recently attracted attention due to their potential to replace costly transition metal complexes in ...
Buglak AA +5 more
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CMC of diverse Gemini surfactants modelling using a hybrid approach combining SVR-DA [PDF]
Chemical Industry and Chemical Engineering Quarterly, 2021 Quantitative structure-property relationship (QSPR) technique provides a suitable tool to predict the critical micelle concentration (CMC) of Gemini surfactants from their structure descriptors.
Laidi Maamar +5 more
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A Quantitative Structure - Permittivity Relationship Study of a Series of Polymers [PDF]
, 2023 Dielectric constant is a value, that is widely applied in many scientific fields, and characterizes the degree of polarization of substances under the external electric field.
Yevhenii , Zhuravskyi +9 more
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Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System
Biomolecules, 2020 The poor aqueous solubility of active pharmaceutical ingredients (APIs) places a limit on their therapeutic potential. Cyclodextrins (CDs) have been shown to improve the solubility of APIs, but the magnitude of the improvement depends on the structure of
Mikołaj Mizera +4 more
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Reliable Prediction of Caco-2 Permeability by Supervised Recursive Machine Learning Approaches
Pharmaceutics, 2022 The heterogeneity of the Caco-2 cell line and differences in experimental protocols for permeability assessment using this cell-based method have resulted in the high variability of Caco-2 permeability measurements.
Gabriela Falcón-Cano +2 more
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Quantitative Structure–Property Relationships for Aryldiazonia [PDF]
International Journal of Molecular Sciences, 2002 By the fact of finding 43 relationships, we have shown that the reduction potentials, dimerization potentials and potentials in half-equivalent point on titration of aryldiazonium cations XC6H4N+≡N (chemical reduction with K4[Fe(CN)6] and TiCl3 in water, (C2H5)3N, (í-C4H9)4N+−OH, CH3OK and C10H8•−Na+ in acetone; polarographic reduction in nitromethane,
Alexei N. Pankratov, Oxana I. Zhelezko
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Journal of Materials Research and Technology, 2022 The relationship between solidification structure and cooling rate is critical for optimizing processing parameters to achieve desired mechanical property of additive manufactured parts.
Hui Xiao +6 more
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MALDI Efficiency of Metabolites Quantitatively Associated with their Structural Properties: A Quantitative Structure–Property Relationship (QSPR) Approach [PDF]
Journal of the American Society for Mass Spectrometry, 2013 Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) experiments require a suitable match of the matrix and target compounds to achieve a selective and sensitive analysis. However, it is still difficult to predict which metabolites are ionizable with a given matrix and which factors lead to an efficient ionization.
Yukihira, Daichi +10 more
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