摘要:

Molecular connectivity indices (MCI), were used to predict log Kow of several classes of chemicals (mainly pesticides). The modeling capability was first evaluated for each class of compounds using simple and valence MCI up to the 7th order (nX andnXv). Moreover, different molecular descriptors, derived from MCI but accounting for non-dispersive intermolecular interactions (ΔX and ΔXv) were included in the regression models. A general equation of the type:proved effective in producing highly reliable log Kow values within homogeneous classes of chemicals. For heterogeneous groups, a similar equation proved useful at least for preliminary screening evaluations.

ISSN:1062-936X    

DOI:10.1080/10629369508233995

出版商:Taylor & Francis Group    

年代:1995

数据来源: Taylor

摘要:

For QSAR/QSPR studies, topological indices have proved to be among the most useful molecular descriptors. They are based on local vertex invariants (LOVIs). A review of last-generation real-number Tls based on new real-number LOVIs is presented. It is possible to reduce thus the intramolecular degeneracy of LOVIs for nonequivalent vertices, and the intermolecular degeneracy of TIs for nonisomorphic molecular graphs. The correlation ability of TIs was tested by modeling physico-chemical properties of large classes of compounds (alkanes, haloalkanes, compounds with oxygen or sulfur heteroatoms), or smaller sets of biologically active compounds. Prospects for modeling thermodynamic properties of chlorofluorocarbons and congeners are discussed.

ISSN:1062-936X    

DOI:10.1080/10629369508233996

出版商:Taylor & Francis Group    

年代:1995

数据来源: Taylor

摘要:

An equation modeling the rate of hydroxyl radical extraction of hydrogen from CFC's has been created. Three non-empirical structure indices have been identified in this QSAR equation; a molecular connectivity branching index, a kappa shape parameter and a carbon atom electrotopological state value. The interpretation of the indices in structural terms is straightforward. The statistical quality of the equation suggests that it may be of general utility in predicting reactivities of CFC's.

ISSN:1062-936X    

DOI:10.1080/10629369508233997

出版商:Taylor & Francis Group    

年代:1995

数据来源: Taylor

摘要:

There is increasing interest in the development of field-based, similarity-searching systems, in which a user's target structure is matched against the structures in a database to find those that are most similar to it, on the basis of some quantitative similarity measure. This paper describes an extended comparison of two of the major components of such a measure, the similarity coefficient and the standardisation method, when used with one common form of field-based data,viz.the steric and electrostatic fields used in a CoMFA analysis. Our results show that there is little difference between the performances of the various coefficients and standardisation methods when tested in simulated property-prediction experiments. Accordingly, any of the coefficients and standardisation methods are appropriate for use in a field-based similarity searching system.

ISSN:1062-936X    

DOI:10.1080/10629369508233998

出版商:Taylor & Francis Group    

年代:1995

数据来源: Taylor

摘要:

The vapor pressure of 366 monofunctional compounds (142 alkanes, 114 alkenes, 44 alcohols, 21 ketones, 12 ethers and 33 esters) was estimated by the multifunctional autocorrelation method0.5MAM.

ISSN:1062-936X    

DOI:10.1080/10629369508233999

出版商:Taylor & Francis Group    

年代:1995

数据来源: Taylor

摘要:

This is a scanned image of the original Editorial Board page(s) for this issue.

ISSN:1062-936X    

DOI:10.1080/10629369508233994

出版商:Taylor & Francis Group    

年代:1995

数据来源: Taylor