Document Detail


A general treatment of solubility. 3. Principal component analysis (PCA) of the solubilities of diverse solutes in diverse solvents.
MedLine Citation:
PMID:  16045285     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
A phenomenological study of solubility has been conducted using a combination of quantitative structure-property relationship (QSPR) and principal component analysis (PCA). A solubility database of 4540 experimental data points was used that utilized available experimental data into a matrix of 154 solvents times 397 solutes. Methodology in which QSPR and PCA are combined was developed to predict the missing values and to fill the data matrix. PCA on the resulting filled matrix, where solutes are observations and solvents are variables, shows 92.55% of coverage with three principal components. The corresponding transposed matrix, in which solvents are observations and solutes are variables, showed 62.96% of coverage with four principal components.
Authors:
Alan R Katritzky; Indrek Tulp; Dan C Fara; Antonino Lauria; Uko Maran; William E Acree
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  45     ISSN:  1549-9596     ISO Abbreviation:  -     Publication Date:    2005 Jul-Aug
Date Detail:
Created Date:  2005-07-27     Completed Date:  2006-05-24     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  United States    
Other Details:
Languages:  eng     Pagination:  913-23     Citation Subset:  -    
Affiliation:
Florida Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA. katritzky@chem.ufl.edu
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