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Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling. / Vladimirova, Nadezhda ; Puchkova , Elena ; Dar’in, Dmitry; Turanov, Alexander ; Babain, Vasily ; Kirsanov , Dmitry .

In: Membranes, Vol. 12, No. 10, 953, 10.2022.

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

Harvard

Vladimirova, N, Puchkova , E, Dar’in, D, Turanov, A, Babain, V & Kirsanov , D 2022, 'Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling', Membranes, vol. 12, no. 10, 953. https://doi.org/10.3390/membranes12100953

APA

Vladimirova, N., Puchkova , E., Dar’in, D., Turanov, A., Babain, V., & Kirsanov , D. (2022). Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling. Membranes, 12(10), [953]. https://doi.org/10.3390/membranes12100953

Vancouver

Vladimirova N, Puchkova E, Dar’in D, Turanov A, Babain V, Kirsanov D. Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling. Membranes. 2022 Oct;12(10). 953. https://doi.org/10.3390/membranes12100953

Author

Vladimirova, Nadezhda ; Puchkova , Elena ; Dar’in, Dmitry ; Turanov, Alexander ; Babain, Vasily ; Kirsanov , Dmitry . / Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling. In: Membranes. 2022 ; Vol. 12, No. 10.

BibTeX

@article{6025e6f1f9ec43c19b8d1197a4829820,
title = "Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling",
abstract = "While potentiometric, plasticized membrane sensors are known as convenient, portable and inexpensive analytical instruments, their development is time- and resource-consuming, with a poorly predictable outcome. In this study, we investigated the applicability of the QSPR (quantitative structure–property relationship) method for predicting the potentiometric sensitivity of plasticized polymeric membrane sensors, using the ionophore chemical structure as model input. The QSPR model was based on the literature data on sensitivity, from previously studied, structurally similar ionophores, and it has shown reasonably good metrics in relating ionophore structures to their sensitivities towards Cu2+, Cd2+ and Pb2+. The model predictions for four newly synthesized diphenylphosphoryl acetamide ionophores were compared with real potentiometric experimental data for these ionophores, and satisfactory agreement was observed, implying the validity of the proposed approach.",
keywords = "ion-selective electrodes, potentiometric sensitivity, QSPR, heavy metals sensing",
author = "Nadezhda Vladimirova and Elena Puchkova and Dmitry Dar{\textquoteright}in and Alexander Turanov and Vasily Babain and Dmitry Kirsanov",
year = "2022",
month = oct,
doi = "10.3390/membranes12100953",
language = "English",
volume = "12",
journal = "Membranes",
issn = "2077-0375",
publisher = "MDPI AG",
number = "10",

}

RIS

TY - JOUR

T1 - Predicting the Potentiometric Sensitivity of Membrane Sensors Based on Modified Diphenylphosphoryl Acetamide Ionophores with QSPR Modeling

AU - Vladimirova, Nadezhda

AU - Puchkova , Elena

AU - Dar’in, Dmitry

AU - Turanov, Alexander

AU - Babain, Vasily

AU - Kirsanov , Dmitry

PY - 2022/10

Y1 - 2022/10

N2 - While potentiometric, plasticized membrane sensors are known as convenient, portable and inexpensive analytical instruments, their development is time- and resource-consuming, with a poorly predictable outcome. In this study, we investigated the applicability of the QSPR (quantitative structure–property relationship) method for predicting the potentiometric sensitivity of plasticized polymeric membrane sensors, using the ionophore chemical structure as model input. The QSPR model was based on the literature data on sensitivity, from previously studied, structurally similar ionophores, and it has shown reasonably good metrics in relating ionophore structures to their sensitivities towards Cu2+, Cd2+ and Pb2+. The model predictions for four newly synthesized diphenylphosphoryl acetamide ionophores were compared with real potentiometric experimental data for these ionophores, and satisfactory agreement was observed, implying the validity of the proposed approach.

AB - While potentiometric, plasticized membrane sensors are known as convenient, portable and inexpensive analytical instruments, their development is time- and resource-consuming, with a poorly predictable outcome. In this study, we investigated the applicability of the QSPR (quantitative structure–property relationship) method for predicting the potentiometric sensitivity of plasticized polymeric membrane sensors, using the ionophore chemical structure as model input. The QSPR model was based on the literature data on sensitivity, from previously studied, structurally similar ionophores, and it has shown reasonably good metrics in relating ionophore structures to their sensitivities towards Cu2+, Cd2+ and Pb2+. The model predictions for four newly synthesized diphenylphosphoryl acetamide ionophores were compared with real potentiometric experimental data for these ionophores, and satisfactory agreement was observed, implying the validity of the proposed approach.

KW - ion-selective electrodes

KW - potentiometric sensitivity

KW - QSPR

KW - heavy metals sensing

UR - https://www.mdpi.com/2077-0375/12/10/953

UR - http://www.scopus.com/inward/record.url?scp=85140723056&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/6a4b8e47-ad5e-34c4-990e-4451fd4147e5/

U2 - 10.3390/membranes12100953

DO - 10.3390/membranes12100953

M3 - Article

VL - 12

JO - Membranes

JF - Membranes

SN - 2077-0375

IS - 10

M1 - 953

ER -

ID: 100782568