Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air-Reference-Cited by-同舟云学术

Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air

Published:2019-05-01 Issue:5 Volume:59 Page:2257-2263
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Nedyalkova Miroslava A.¹^ORCID,Madurga Sergio²^ORCID,Tobiszewski Marek³^ORCID,Simeonov Vasil⁴

Affiliation:

1. Inorganic Chemistry Department, Faculty of Chemistry and Pharmacy, University of Sofia, Sofia 1164, Bulgaria

2. Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, 08028 Barcelona, Catalonia, Spain

3. Department of Analytical Chemistry, Faculty of Chemistry, Gdańsk University of Technology (GUT), 80-233 Gdańsk, Poland

4. Analytical Chemistry Department, Faculty of Chemistry and Pharmacy, University of Sofia, Sofia 1164, Bulgaria

Funder

Ministerio de Econom??a y Competitividad

Generalitat de Catalunya

HPC-EUROPA3

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/acs.jcim.9b00212

Reference30 articles.

1. The Relationship Between Chemical Structure and the Logarithm of the Partition Coefficient

2. The Study of Partition Coefficients. The Prediction of LogPValue Based on Molecular Structure

3. A new method for the estimation of partition coefficient

4. Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment Constants

5. Prediction of octanol/water partition coefficients using parameters derived from molecular structures.

Cited by 44 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Model for prediction of pesticide residues in soybean oil using partial least squares regression with molecular descriptors selected by a competitive adaptive reweighted sampling algorithm;Agriculture Communications;2024-09

2. Rapidly Predicting Aqueous Adsorption Constants of Organic Pollutants onto Polyethylene Microplastics by Combining Molecular Dynamics Simulations and Machine Learning;ACS ES&T Water;2024-08-13

3. Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems;Drug Delivery Systems Using Quantum Computing;2024-07

4. Exploring Nano‐Based Therapeutics by Quantum Computational Modeling;Drug Delivery Systems Using Quantum Computing;2024-07

5. New insight in cyclic monoterpenoids mechanism of action: an in silico approach;2024-06-09