The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure-activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable subset selection procedure. The proposed model, calculated on a limited subset of compounds selected by a D-optimal experimental design and checked for reliability and robustness, has good predictivity, verified by internal (QLMO 2=89.6%) and "external" validation (QEXT 2=95.7%). The model applicability domain was always verified by the leverage approach in order to propose reliable predicted data. The average root-mean square error for the prediction of logkNO3 was 0.57, similar to (and even smaller than) the typical experimental error range.
|Data di pubblicazione:||2003|
|Titolo:||Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors|
|Digital Object Identifier (DOI):||10.1016/S1352-2310(03)00293-0|
|Codice identificativo ISI:||WOS:000184165000009|
|Codice identificativo Scopus:||2-s2.0-0037667596|
|Appare nelle tipologie:||Articolo su Rivista|