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Description of Vapour Pressures of Polycyclic Aromatic Compounds by Graph Theoretical Indices

 

作者: J. Niederfellner,   D. Lenoir,   G. Matuschek,   F. Rehfeldt,   H. Utschick,   R. Brüggemann,  

 

期刊: Quantitative Structure‐Activity Relationships  (WILEY Available online 1997)
卷期: Volume 16, issue 1  

页码: 38-48

 

ISSN:0931-8771

 

年代: 1997

 

DOI:10.1002/qsar.19970160107

 

出版商: WILEY‐VCH Verlag

 

关键词: Vapour pressure;polycyclic aromatic compounds;topological indices;validation;bootstrap method

 

数据来源: WILEY

 

摘要:

AbstractThe vapour pressure (VP) is an important physical property of organic compounds for the description of fate and distribution of xenobiotics in the environment. This property was measured for 30 polycyclic aromatic hydrocarbons (PAH) and formulas for VP based on molecular weight and topological indices, respectively, were derived using the technique of Kubinyi and as a second step by regression analysis. A formula for the 30 PAH, considered here, is given.Therein the VP is related to the information theoretical index IdWmean and with a chain‐connectivity index. More specific results are derived for three groups of PAHs. The robustness of the equations is tested by bootstrap analysis. In addition a formula is discussed, which is based on four different incremental factors, a method widely used in physical organic chemistr

 

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