Lipophilicity is therefore the characteristic of certain substances of "liking" fatty substances. From a chemical standpoint, lipophilicity is a substance's affinity for non-polar solvents such as lipids. Lipophilicity is intimately linked to the concept of the partitioning of a molecule between an aqueous phase and a lipid phase. The concept of lipophilicity, while easy to define, is nevertheless not easy to quantify. In this study, we conducted a predictive analysis of the acidity constant of sixteen (16) chlorophenols based on quantum-chemical molecular descriptors. The results obtained are satisfactory and promising regarding the prediction and explanation of the acidity constant for this family of molecules. A QSPR (Quantitative Structure-Property Relationship) model linking the acidity constant (pKa) to three molecular descriptors was developed. These molecular descriptors namely ionization energy (IE), standard entropy of formation (∆fS0), and the sum of the absolute values of Mulliken charges (Q) enable the explanation and prediction of the acidity constant for this family of molecules. This model exhibited highly satisfactory statistical and validation parameters. They indicate that the developed QSPR model is validated and performs well in predicting the acidity constant. It can therefore be used to effectively predict the acidity constant of other molecules within its applicability domain at a 95% confidence level.
| Published in | International Journal of Environmental Chemistry (Volume 10, Issue 2) |
| DOI | 10.11648/j.ijec.20261002.11 |
| Page(s) | 19-33 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2026. Published by Science Publishing Group |
Quantum Chemistry, QSPR Model, Statistical Data Analysis, Chlorophenol
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APA Style
Diarrassouba, F., Bede, A. L., Bamba, K., Ziao, N. (2026). Study of the Predicted Variation of the Acidity Constant (pKa) of a Family of Chlorophenols as a Function of Quantum Chemical Descriptors. International Journal of Environmental Chemistry, 10(2), 19-33. https://doi.org/10.11648/j.ijec.20261002.11
ACS Style
Diarrassouba, F.; Bede, A. L.; Bamba, K.; Ziao, N. Study of the Predicted Variation of the Acidity Constant (pKa) of a Family of Chlorophenols as a Function of Quantum Chemical Descriptors. Int. J. Environ. Chem. 2026, 10(2), 19-33. doi: 10.11648/j.ijec.20261002.11
AMA Style
Diarrassouba F, Bede AL, Bamba K, Ziao N. Study of the Predicted Variation of the Acidity Constant (pKa) of a Family of Chlorophenols as a Function of Quantum Chemical Descriptors. Int J Environ Chem. 2026;10(2):19-33. doi: 10.11648/j.ijec.20261002.11
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Download@article{10.11648/j.ijec.20261002.11,
author = {Fatogoma Diarrassouba and Affoue Lucie Bede and Kafoumba Bamba and Nahosse Ziao},
title = {Study of the Predicted Variation of the Acidity Constant (pKa) of a Family of Chlorophenols as a Function of Quantum Chemical Descriptors},
journal = {International Journal of Environmental Chemistry},
volume = {10},
number = {2},
pages = {19-33},
doi = {10.11648/j.ijec.20261002.11},
url = {https://doi.org/10.11648/j.ijec.20261002.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijec.20261002.11},
abstract = {Lipophilicity is therefore the characteristic of certain substances of "liking" fatty substances. From a chemical standpoint, lipophilicity is a substance's affinity for non-polar solvents such as lipids. Lipophilicity is intimately linked to the concept of the partitioning of a molecule between an aqueous phase and a lipid phase. The concept of lipophilicity, while easy to define, is nevertheless not easy to quantify. In this study, we conducted a predictive analysis of the acidity constant of sixteen (16) chlorophenols based on quantum-chemical molecular descriptors. The results obtained are satisfactory and promising regarding the prediction and explanation of the acidity constant for this family of molecules. A QSPR (Quantitative Structure-Property Relationship) model linking the acidity constant (pKa) to three molecular descriptors was developed. These molecular descriptors namely ionization energy (IE), standard entropy of formation (∆fS0), and the sum of the absolute values of Mulliken charges (Q) enable the explanation and prediction of the acidity constant for this family of molecules. This model exhibited highly satisfactory statistical and validation parameters. They indicate that the developed QSPR model is validated and performs well in predicting the acidity constant. It can therefore be used to effectively predict the acidity constant of other molecules within its applicability domain at a 95% confidence level.},
year = {2026}
}
TY - JOUR T1 - Study of the Predicted Variation of the Acidity Constant (pKa) of a Family of Chlorophenols as a Function of Quantum Chemical Descriptors AU - Fatogoma Diarrassouba AU - Affoue Lucie Bede AU - Kafoumba Bamba AU - Nahosse Ziao Y1 - 2026/10/28 PY - 2026 N1 - https://doi.org/10.11648/j.ijec.20261002.11 DO - 10.11648/j.ijec.20261002.11 T2 - International Journal of Environmental Chemistry JF - International Journal of Environmental Chemistry JO - International Journal of Environmental Chemistry SP - 19 EP - 33 PB - Science Publishing Group SN - 2640-1460 UR - https://doi.org/10.11648/j.ijec.20261002.11 AB - Lipophilicity is therefore the characteristic of certain substances of "liking" fatty substances. From a chemical standpoint, lipophilicity is a substance's affinity for non-polar solvents such as lipids. Lipophilicity is intimately linked to the concept of the partitioning of a molecule between an aqueous phase and a lipid phase. The concept of lipophilicity, while easy to define, is nevertheless not easy to quantify. In this study, we conducted a predictive analysis of the acidity constant of sixteen (16) chlorophenols based on quantum-chemical molecular descriptors. The results obtained are satisfactory and promising regarding the prediction and explanation of the acidity constant for this family of molecules. A QSPR (Quantitative Structure-Property Relationship) model linking the acidity constant (pKa) to three molecular descriptors was developed. These molecular descriptors namely ionization energy (IE), standard entropy of formation (∆fS0), and the sum of the absolute values of Mulliken charges (Q) enable the explanation and prediction of the acidity constant for this family of molecules. This model exhibited highly satisfactory statistical and validation parameters. They indicate that the developed QSPR model is validated and performs well in predicting the acidity constant. It can therefore be used to effectively predict the acidity constant of other molecules within its applicability domain at a 95% confidence level. VL - 10 IS - 2 ER -
Faculty of Fundamental and Applied Sciences, Nangui Abrogoua University, Abidjan, Côte d’Ivoire;Faculty of Science and Technology, Alassane Ouattara University, Bouake, Côte d’Ivoire
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