Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?-Reference-Cited by-同舟云学术

Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?

Published:2023 Issue:6 Volume:2 Page:916-921
ISSN:2754-7000
Container-title:Environmental Science: Advances
language:en
Short-container-title:Environ. Sci.: Adv.

Author:

Toropov Andrey A.¹^ORCID,Toropova Alla P.¹^ORCID,Roncaglioni Alessandra¹^ORCID,Benfenati Emilio¹^ORCID

Affiliation:

1. Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy

Abstract

When modeling many physicochemical, biochemical, and ecological processes, numerical data on Henry's law constants are much desired.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2023/VA/D3VA00012E

Reference22 articles.

1. QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS FOR PREDICTING HENRY'S LAW CONSTANT FROM MOLECULAR STRUCTURE

2. QSPR study of the Henry’s law constant for heterogeneous compounds

3. QSPR study of the Henry's Law constant for hydrocarbons

4. QSPR Molecular Approach for Estimating Henry’s Law Constants of Pure Compounds in Water at Ambient Conditions

5. QSPR Modeling of Partition Coefficients and Henry’s Law Constants for 75 Chloronaphthalene Congeners by Means of Six Chemometric Approaches—A Comparative Study

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