TY - JOUR

T1 - Quantitative structure-property relationships for binary polymer-solvent systems

T2 - Correlation weighing of the local invariants of molecular graphs

AU - Toropov, A. A.

AU - Voropaeva, N. L.

AU - Ruban, I. N.

AU - Rashidova, S. Sh

PY - 1999/9

Y1 - 1999/9

N2 - Correlation coefficients are obtained between the physicochemical values in binary polymer-solvent systems 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 systems 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:0033238594

VL - 41

SP - 975

EP - 985

JO - Polymer Science - Series A

JF - Polymer Science - Series A

SN - 0965-545X

IS - 9

ER -