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EnglishThe 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.
| Autori: | |
| Data di pubblicazione: | 2003 |
| Titolo: | Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors |
| Rivista: | ATMOSPHERIC ENVIRONMENT |
| 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 |
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http://hdl.handle.net/11383/1488116
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