TY - JOUR

T1 - Quantitative structure-property relationships for binary polymer-solvent systems established by correlation weighing of local invariants for molecular graphs

AU - Toropov, A. A.

AU - Voropaeva, N. L.

AU - Ruban, I. N.

AU - Rashidova, S. Sh

PY - 1999

Y1 - 1999

N2 - Correlation coefficients are obtained between the physicochemical values in binary polymer-solvent system and descriptors calculated from the molecular graphs representing monomers and solvent molecules. These coefficients are examined in connection with the contributions of various local invariants of the graphs, such as the presence of various atoms in the macromolecule and the Morgan vertex degrees of the zeroth, first, second, and third order. The best one-parameter correlation between the Flory-Huggins parameter and the above descriptor calculated for the third-order Morgan degrees has the following statistical characteristics: n = 30, r = 0.9995, s = 0.028, F = 27537 (training set) and n = 30, r = 0.9986, s = 0.053, F = 10294 (test set). For the intrinsic viscosity the best model is based on the first-order connectivity and is characterized by n = 17, r = 0.9555, s = 0.126 cm3/g, F = 157 (training set) and n = 9, r = 0.9608, s = 0.143 cm3/g, F = 84 (test set).

AB - Correlation coefficients are obtained between the physicochemical values in binary polymer-solvent system and descriptors calculated from the molecular graphs representing monomers and solvent molecules. These coefficients are examined in connection with the contributions of various local invariants of the graphs, such as the presence of various atoms in the macromolecule and the Morgan vertex degrees of the zeroth, first, second, and third order. The best one-parameter correlation between the Flory-Huggins parameter and the above descriptor calculated for the third-order Morgan degrees has the following statistical characteristics: n = 30, r = 0.9995, s = 0.028, F = 27537 (training set) and n = 30, r = 0.9986, s = 0.053, F = 10294 (test set). For the intrinsic viscosity the best model is based on the first-order connectivity and is characterized by n = 17, r = 0.9555, s = 0.126 cm3/g, F = 157 (training set) and n = 9, r = 0.9608, s = 0.143 cm3/g, F = 84 (test set).

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M3 - Article

AN - SCOPUS:33747866460

VL - 41

SP - 1509

JO - Vysokomolekularnye Soedineniya. Seriya A

JF - Vysokomolekularnye Soedineniya. Seriya A

SN - 0507-5475

IS - 9

ER -