Results 81 to 90 of about 7,878 (217)

Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms

Green Chemical Engineering
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW).
Ao Yang, Shirui Sun, Lu Qi, Zong Yang Kong, Jaka Sunarso, Weifeng Shen   +5 more
doaj   +1 more source

Theoretical study on the structural effect of some organic compounds as corrosion nhibitors on mild steel in acid media

Bulletin of the Chemical Society of Ethiopia, 2009
A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method ...
Iran Sheikhshoaie, Hossein Nezamabadipour   +1 more
doaj  

Molecular insights on the solvent screening for the benzene extraction from fuels using ionic liquids via QSPR method

Scientific Reports
Benzene separation from hydrocarbon mixtures is a challenge in the refining and petrochemical industries. The application of liquid–liquid extraction process using ionic liquids (I.Ls) is an option for this separation.
Mahdieh Amereh, Ali Ebrahimpoor Gorji, Mohammad Amin Sobati   +2 more
doaj   +1 more source

QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications

Green Analytical Chemistry
Condensed Phase-Membrane Introduction Mass Spectrometry (CP-MIMS) is a sustainable and highly versatile approach within the framework of Direct Mass Spectrometry techniques, which enables real-time determination of target analytes by integrating sampling,
Enmanuel Cruz Muñoz, Veronica Termopoli, Davide Ballabio, Marco Orlandi, Viviana Consonni   +4 more
doaj   +1 more source

QUANTITATIVE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND MELTING POINT OF SEVERAL ORGANIC COMPOUNDS

Indonesian Journal of Chemistry, 2010
Quantitative  Structure - Property  Relationships (QSPR) analysis of the Melting Point (m.p) of 349 organic compounds using molecular descriptors based on linear regression have been done. The experiment m.p.
Iqmal Tahir, Karna Wijaya, M Utoro Yahya, Muzakky Yapin   +3 more
doaj   +1 more source

Some hypothesis on commonality in liquidity: New evidence from the Chinese stock market [PDF]

In this paper, we examine four specific hypotheses relating to commonality in liquidity on the Chinese stock markets. These hypotheses are: (a) that market-wide liquidity determines liquidity of individual stocks; (b) that liquidity varies with firm size;
Paresh Kumar Narayan, Xinwei Zheng, Zhichao Zhang   +2 more
core  

A GNN-Based QSPR Model for Surfactant Properties

Colloids and Interfaces
Surfactants are among the most versatile molecules in the chemical industry because they can self-assemble in bulk solutions and at interfaces. Predicting the properties of surfactant solutions, such as their critical micelle concentration (CMC ...
Seokgyun Ham, Xin Wang, Hongwei Zhang, Brian Lattimer, Rui Qiao   +4 more
doaj   +1 more source

In Silico Prediction of Physicochemical Properties [PDF]

, 2007
This report provides a critical review of computational models, and in particular(quantitative) structure-property relationship (QSPR) models, that are available for the prediction of physicochemical properties.
DEARDEN John, WORTH ANDREW
core  

Penetration enhancing effect of phytoceramides [PDF]

, 2012
Ceramides are essential components in the stratum corneum barrier function. Different classes of ceramides are present in human skin, differing in the nature of sphingosine and acyl moieties with respect to chain length, degree of saturation and the ...
Boonen, Jente, De Spiegeleer, Bart, Guillaume, Joren, Risseeuw, Martijn, Van Calenbergh, Serge, Veryser, Lieselotte   +5 more
core   +1 more source

Developing a QSPR Model of Organic Carbon Normalized Sorption Coefficients of Perfluorinated and Polyfluoroalkyl Substances. [PDF]

Molecules, 2022
Jiang L, Xu Y, Zhang X, Xu B, Xu X, Ma Y.   +5 more
europepmc   +1 more source