Estimating Hansen solubility parameters of organic pigments by group contribution methods

Markus Enekvist; Xiaodong Liang; Xiangping Zhang; Kim Dam-Johansen; Georgios M. Kontogeorgis

doi:10.1016/j.cjche.2020.12.013

Estimating Hansen solubility parameters of organic pigments by group contribution methods

Markus Enekvist, Xiaodong Liang, Xiangping Zhang, Kim Dam-Johansen, Georgios M. Kontogeorgis^*

^*Corresponding author for this work

Research output: Contribution to journal › Review › Research › peer-review

Abstract

The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa^1/2, 1.35 MPa^1/2, and 1.09 MPa^1/2 for the partial dispersion (δ_D), polar (δ_P) and hydrogen-bonding (δ_H) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δ_D and lower average errors for δ_P and δ_H.

Original language	English
Journal	Chinese Journal of Chemical Engineering
Volume	31
Pages (from-to)	186-197
ISSN	1004-9541
DOIs	https://doi.org/10.1016/j.cjche.2020.12.013
Publication status	Published - 2021

Bibliographical note

Funding Information:
Financial support from the Sino-Danish Center for Education and Research (SDC), the Hempel Foundation to CoaST (The Hempel Foundation Coatings Science and Technology Centre), and Hempel A/S is gratefully acknowledged.

Keywords

Computer-aided product design
Group contribution method
Hansen solubility parameters
Organic pigments
Parameter estimation
Uncertainty analysis

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@article{d24f584b150a42cf975c837c1a3a4ffd,

title = "Estimating Hansen solubility parameters of organic pigments by group contribution methods",

abstract = "The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa1/2, 1.35 MPa1/2, and 1.09 MPa1/2 for the partial dispersion (δD), polar (δP) and hydrogen-bonding (δH) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δD and lower average errors for δP and δH.",

keywords = "Computer-aided product design, Group contribution method, Hansen solubility parameters, Organic pigments, Parameter estimation, Uncertainty analysis",

author = "Markus Enekvist and Xiaodong Liang and Xiangping Zhang and Kim Dam-Johansen and Kontogeorgis, {Georgios M.}",

note = "Funding Information: Financial support from the Sino-Danish Center for Education and Research (SDC), the Hempel Foundation to CoaST (The Hempel Foundation Coatings Science and Technology Centre), and Hempel A/S is gratefully acknowledged. ",

year = "2021",

doi = "10.1016/j.cjche.2020.12.013",

language = "English",

volume = "31",

pages = "186--197",

journal = "Chinese Journal of Chemical Engineering",

issn = "1004-9541",

publisher = "Chemical Industry Press",

}

TY - JOUR

T1 - Estimating Hansen solubility parameters of organic pigments by group contribution methods

AU - Enekvist, Markus

AU - Liang, Xiaodong

AU - Zhang, Xiangping

AU - Dam-Johansen, Kim

AU - Kontogeorgis, Georgios M.

N1 - Funding Information: Financial support from the Sino-Danish Center for Education and Research (SDC), the Hempel Foundation to CoaST (The Hempel Foundation Coatings Science and Technology Centre), and Hempel A/S is gratefully acknowledged.

PY - 2021

Y1 - 2021

N2 - The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa1/2, 1.35 MPa1/2, and 1.09 MPa1/2 for the partial dispersion (δD), polar (δP) and hydrogen-bonding (δH) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δD and lower average errors for δP and δH.

AB - The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa1/2, 1.35 MPa1/2, and 1.09 MPa1/2 for the partial dispersion (δD), polar (δP) and hydrogen-bonding (δH) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δD and lower average errors for δP and δH.

KW - Computer-aided product design

KW - Group contribution method

KW - Hansen solubility parameters

KW - Organic pigments

KW - Parameter estimation

KW - Uncertainty analysis

U2 - 10.1016/j.cjche.2020.12.013

DO - 10.1016/j.cjche.2020.12.013

M3 - Review

AN - SCOPUS:85101334836

VL - 31

SP - 186

EP - 197

JO - Chinese Journal of Chemical Engineering

JF - Chinese Journal of Chemical Engineering

SN - 1004-9541

ER -

Estimating Hansen solubility parameters of organic pigments by group contribution methods

Abstract

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Keywords

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