Additive InChI-based optimal descriptors

QSPR modeling of fullerene C 60 solubility in organic solvents

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journal › Article

27 Citations (Scopus)

Abstract

Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred 2 = 0.9315, s = 0.348, F = 437 (test set).

Original languageEnglish
Pages (from-to)1232-1251
Number of pages20
JournalJournal of Mathematical Chemistry
Volume46
Issue number4
DOIs
Publication statusPublished - Oct 2009

Fingerprint

Fullerenes
Solubility
Organic solvents
Descriptors
Test Set
Modeling
F Test
Standard deviation
Model
Calculate
Prediction
Training

Keywords

  • Fullerene C solubility
  • InChI
  • QSPR

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Cite this

Additive InChI-based optimal descriptors : QSPR modeling of fullerene C 60 solubility in organic solvents. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Leszczynska, Danuta; Leszczynski, Jerzy.

In: Journal of Mathematical Chemistry, Vol. 46, No. 4, 10.2009, p. 1232-1251.

Research output: Contribution to journal › Article

Toropov, AA, Toropova, AP, Benfenati, E, Leszczynska, D & Leszczynski, J 2009, 'Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents', Journal of Mathematical Chemistry, vol. 46, no. 4, pp. 1232-1251. https://doi.org/10.1007/s10910-008-9514-0
Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents. Journal of Mathematical Chemistry. 2009 Oct;46(4):1232-1251. https://doi.org/10.1007/s10910-008-9514-0
Toropov, Andrey A. ; Toropova, Alla P. ; Benfenati, Emilio ; Leszczynska, Danuta ; Leszczynski, Jerzy. / Additive InChI-based optimal descriptors : QSPR modeling of fullerene C 60 solubility in organic solvents. In: Journal of Mathematical Chemistry. 2009 ; Vol. 46, No. 4. pp. 1232-1251.
@article{18afd99a375842bfb31d4a0021e2384f,
title = "Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents",
abstract = "Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred 2 = 0.9315, s = 0.348, F = 437 (test set).",
keywords = "Fullerene C solubility, InChI, QSPR",
author = "Toropov, {Andrey A.} and Toropova, {Alla P.} and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski",
year = "2009",
month = "10",
doi = "10.1007/s10910-008-9514-0",
language = "English",
volume = "46",
pages = "1232--1251",
journal = "Journal of Mathematical Chemistry",
issn = "0259-9791",
publisher = "Springer Netherlands",
number = "4",

}

TY - JOUR

T1 - Additive InChI-based optimal descriptors

T2 - QSPR modeling of fullerene C 60 solubility in organic solvents

AU - Toropov, Andrey A.

AU - Toropova, Alla P.

AU - Benfenati, Emilio

AU - Leszczynska, Danuta

AU - Leszczynski, Jerzy

PY - 2009/10

Y1 - 2009/10

N2 - Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred 2 = 0.9315, s = 0.348, F = 437 (test set).

AB - Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred 2 = 0.9315, s = 0.348, F = 437 (test set).

KW - Fullerene C solubility

KW - InChI

KW - QSPR

UR - http://www.scopus.com/inward/record.url?scp=70350155717&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70350155717&partnerID=8YFLogxK

U2 - 10.1007/s10910-008-9514-0

DO - 10.1007/s10910-008-9514-0

M3 - Article

VL - 46

SP - 1232

EP - 1251

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

SN - 0259-9791

IS - 4

ER -

Access to Document