Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State-Reference-Cited by-同舟云学术

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Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State

Published:2011-08-11 Issue:9 Volume:51 Page:2336-2344
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Yu Haiying¹²,Kühne Ralph¹,Ebert Ralf-Uwe¹,Schüürmann Gerrit¹²

Affiliation:

1. UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstr. 15, D-04318 Leipzig, Germany

2. Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Str. 29, D-09596 Freiberg, Germany

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci200233s

Reference37 articles.

1. A multimedia activity model for ionizable compounds: Validation study with 2,4-dichlorophenoxyacetic acid, aniline, and trimethoprim

2. ESTIMATION OF THE SOIL–WATER PARTITION COEFFICIENT NORMALIZED TO ORGANIC CARBON FOR IONIZABLE ORGANIC CHEMICALS

3. Evaluation of Liposome−Water Partitioning of Organic Acids and Bases. 1. Development of a Sorption Model

4. METHODS FOR ESTIMATING THE BIOCONCENTRATION FACTOR OF IONIZABLE ORGANIC CHEMICALS

5. Hapten-protein binding: from theory to practical application in the in vitro prediction of skin sensitization

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