Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models.
ANN model
Chemical descriptors
Corrosion inhibitors
MLR model
Pyrimidines
QSPR
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
11 Aug 2022
11 Aug 2022
Historique:
received:
01
06
2022
accepted:
25
07
2022
entrez:
11
8
2022
pubmed:
12
8
2022
medline:
16
8
2022
Statut:
epublish
Résumé
Pyrimidine compounds have proven to be effective and efficient additives capable of protecting mild steel in acidic media. This class of organic compounds often functions as adsorption-type inhibitors of corrosion by forming a protective layer on the metallic substrate. The present study reports a computational study of forty pyrimidine compounds that have been investigated as sustainable inhibitors of mild steel corrosion in molar HCl solution. Quantitative structure property relationship was conducted using linear (multiple linear regression) and nonlinear (artificial neural network) models. Standardization method was employed in variable selection yielding five top chemical descriptors utilized for model development along with the inhibitor concentration. Multiple linear regression model yielded a fair predictive model. Artificial neural network model developed using k-fold cross-validation method provided a comprehensive insight into the corrosion protection mechanism of studied pyrimidine-based corrosion inhibitors. Using a multilayer perceptron with Levenberg-Marquardt algorithm, the study obtained the optimal model having a MSE of 8.479, RMSE of 2.912, MAD of 1.791, and MAPE of 2.648. The optimal neural network model was further utilized to forecast the protection capacities of nine non-synthesized pyrimidine derivatives. The predicted inhibition efficiencies ranged from 89 to 98%, revealing the significance of the considered chemical descriptors, the predictive capacity of the developed model, and the potency of the theoretical inhibitors.
Identifiants
pubmed: 35951104
doi: 10.1007/s00894-022-05245-1
pii: 10.1007/s00894-022-05245-1
doi:
Substances chimiques
Pyrimidines
0
Steel
12597-69-2
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
254Subventions
Organisme : National Research Foundation of Korea
ID : NRF-2018R1A5A1025137
Organisme : Deanship of Scientific Research, King Saud University
ID : RGP-160
Informations de copyright
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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