Abstract：
:Soil sorption coefficients (K(OC)) of 185 non-ionic organic heterogeneous pesticides have been studied searching for quantitative structure-property relationships (QSPRs). The chemical description of pesticide structure has been made in terms of some molecular descriptors: count descriptors, topological indices, information indices, fragment-based descriptors and weighted holistic invariant molecular (WHIM) descriptors; these last are statistical indices describing size, shape, symmetry and atom distribution of molecules in the three-dimensional space. Three new topological indices derived from the electrotopological state indices of Kier and Hall were proposed. Multiple linear regression analysis was performed after previous selection of the descriptors mostly correlated to the response by Genetic Algorithms. The obtained results confirm the capability of the proposed approach to give predictive models for one of the most important partition properties, such as soil sorption coefficient (K(OC)).
journal_name
Chemospherejournal_title
Chemosphereauthors
Gramatica P,Corradi M,Consonni Vdoi
10.1016/s0045-6535(99)00463-4subject
Has Abstractpub_date
2000-09-01 00:00:00pages
763-77issue
5eissn
0045-6535issn
1879-1298pii
S0045-6535(99)00463-4journal_volume
41pub_type
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