QSPR modeling of stability constants of coordination compounds by optimization of correlation weights of local graph invariants

Authors
Toropova, AP Toropov, AA Ishankhodzhaeva, MM Parpiev, NA
Citation
Ap. Toropova et al., QSPR modeling of stability constants of coordination compounds by optimization of correlation weights of local graph invariants, RUSS J IN C, 45(7), 2000, pp. 1057-1059
Citations number
7
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
ISSN journal
00360236 → ACNP
Volume
45
Issue
7
Year of publication
2000
Pages
1057 - 1059
Database
ISI
SICI code
0036-0236(200007)45:7<1057:QMOSCO>2.0.ZU;2-T
Abstract
Quantitative structure-property relationships (QSPR) modeling stability con stants were determined for 30 coordination compounds (aqua and ethylenediam ine complexes of Fe, Ni, Cu, Zn, Co, Ag, and Cd) by optimization of correla tion weights of the local graph invariants. The training set involved 20 co mpounds and the test set involved 10 compounds. Statistical parameters of t he best fit are n = 20, R = 0.9904, S = 0.44, and F = 923 for the training set and n = 10, R = 0.9906, S = 1.14, and F = 418 for the test set.