Journal of Inclusion Phenomena and Macrocyclic Chemistry

, volume 83 , issue 1-2 , pages 89-101

The complexation of metal ions with various organic ligands in water: Prediction of stability constants by QSPR ensemble modelling

Vitaly Solovev ¹

Natalia Kireeva ^{1, 2}

Svetlana Ovchinnikova ^{1, 2}

Aslan Tsivadze ¹

Hide authors affiliations Show authors affiliations: 2 affiliations

Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, Russian |

Moscow Institute of Physics and Technology, Dolgoprudny, Russia |

Publication type: Journal Article

Publication date: 2015-07-01

Springer Nature

Journal of Inclusion Phenomena and Macrocyclic Chemistry

scimago Q3

wos Q3

SJR: 0.364

CiteScore: 3.7

Impact factor: 1.6

ISSN: 13883127, 15731111, 09230750

DOI: 10.1007/s10847-015-0543-6

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General Chemistry

Condensed Matter Physics

Food Science

Abstract

Quantitative structure–property relationship modelling of the stability constants (log K) for the 1:1 (M:L) complexes of metal ions (M = Li+, Na+, K+, Be2+, Al3+, Ga3+, In3+, VO2+, Fe3+, Th4+, NpO2+, Am3+) with structurally diverse organic ligands in aqueous solution was performed using ensemble multiple linear regression (eMLR) analysis, support vector machines, associative neural networks and substructural molecular fragments’ descriptors. The models were validated with cross-validation procedures and with complementary external test set. For eMLR in the 5-fold cross-validation, root-mean squared error of log K varies from 0.49 (Li+) to 2.30 (In3+), and it is comparable with the systematic errors in experimental data. Designed predictor for end users implements consensus models together with the estimation of their applicability domain.

Found

9 citations

Solov’Ev Vitaly

DSc in Chemistry, associate professor

81 publications, 1 916 citations, 1 review

h-index: 24

A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences

Research interests

Chemoinformatics

Physical Chemistry

2 citations

Ashina Julia

11 publications, 218 citations

h-index: 7

Saint Petersburg State University

1 citation

Kireeva Natalia

🥼

PhD in Chemistry

33 publications, 571 citations

h-index: 13

A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences

Research interests

Electrochemical energy storage

Informatics of materials

Machine learning

Solid state chemistry

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Solovev V. et al. The complexation of metal ions with various organic ligands in water: Prediction of stability constants by QSPR ensemble modelling // Journal of Inclusion Phenomena and Macrocyclic Chemistry. 2015. Vol. 83. No. 1-2. pp. 89-101.

GOST all authors (up to 50) Copy

Solovev V., Kireeva N., Ovchinnikova S., Tsivadze A. The complexation of metal ions with various organic ligands in water: Prediction of stability constants by QSPR ensemble modelling // Journal of Inclusion Phenomena and Macrocyclic Chemistry. 2015. Vol. 83. No. 1-2. pp. 89-101.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1007/s10847-015-0543-6

UR - http://link.springer.com/10.1007/s10847-015-0543-6

TI - The complexation of metal ions with various organic ligands in water: Prediction of stability constants by QSPR ensemble modelling

T2 - Journal of Inclusion Phenomena and Macrocyclic Chemistry

AU - Solovev, Vitaly

AU - Kireeva, Natalia

AU - Ovchinnikova, Svetlana

AU - Tsivadze, Aslan

PY - 2015

DA - 2015/07/01

PB - Springer Nature

SP - 89-101

IS - 1-2

VL - 83

SN - 1388-3127

SN - 1573-1111

SN - 0923-0750

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2015_Solovev,

author = {Vitaly Solovev and Natalia Kireeva and Svetlana Ovchinnikova and Aslan Tsivadze},

title = {The complexation of metal ions with various organic ligands in water: Prediction of stability constants by QSPR ensemble modelling},

journal = {Journal of Inclusion Phenomena and Macrocyclic Chemistry},

year = {2015},

volume = {83},

publisher = {Springer Nature},

month = {jul},

url = {http://link.springer.com/10.1007/s10847-015-0543-6},

number = {1-2},

pages = {89--101},

doi = {10.1007/s10847-015-0543-6}

}

MLA

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MLA Copy

Solovev, Vitaly, et al. “The complexation of metal ions with various organic ligands in water: Prediction of stability constants by QSPR ensemble modelling.” Journal of Inclusion Phenomena and Macrocyclic Chemistry, vol. 83, no. 1-2, Jul. 2015, pp. 89-101. http://link.springer.com/10.1007/s10847-015-0543-6.

Publisher

Springer Nature

Journal

Journal of Inclusion Phenomena and Macrocyclic Chemistry

scimago Q3

wos Q3

SJR

0.364

CiteScore

3.7

Impact factor

1.6

ISSN

13883127 (Print)

15731111 (Electronic)

09230750 (Print)

Labs

Laboratory of new Physical and Chemical Problems

Profiles