Abstract:
:A partial distance-weighted variable anti-connectivity topological index was introduced for modelling pK(a) values of 31 aliphatic carboxylic acids and haloalkyl-carboxylic acids. The partial distance-weighted variable anti-connectivity index showed superior modelling capabilities compared with the index calculated from the complete graph, because it is capable of accounting correctly for the intramolecular interactions of unconnected vertices to specific bond strengths (active site), thereby improving the RMS(CV) error by about 30% (0.221 pK(a) units).
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Sčavničar A,Balaban AT,Pompe Mdoi
10.1080/1062936X.2012.751552subject
Has Abstractpub_date
2013-01-01 00:00:00pages
553-63issue
7eissn
1062-936Xissn
1029-046Xjournal_volume
24pub_type
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journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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