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Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

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Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

QDB archive DOI: 10.15152/QDB.201   DOWNLOAD

QsarDB content

Property pkNO3: Degradation by NO3 radicals as -logkNO3 [-log(cm3/(s.{molecule}))]

Compounds: 114 | Models: 1 | Predictions: 2

Model: Model for organic pollutants

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 77 0.912 0.637
Validation set external validation 37 0.956 0.478

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dc.date.accessioned 2017-05-24T10:08:30Z
dc.date.available 2017-05-24T10:08:30Z
dc.date.issued 2017-05-24
dc.identifier.uri http://hdl.handle.net/10967/201
dc.identifier.uri http://dx.doi.org/10.15152/QDB.201
dc.description.abstract 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 (Q_LMO^2=89.6%) and “external” validation (Q_EXT^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.
dc.publisher Geven Piir
dc.publisher Sulev Sild
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.
qdb.property.endpoint 2. Environmental fate parameters 2.2. Persistence: Abiotic degradation in air en_US
qdb.descriptor.application MOPAC en_US
qdb.descriptor.application DRAGON 2.1 en_US
qdb.prediction.application MOBY DIGS 1.2 en_US
bibtex.entry article en_US
bibtex.entry.author Gramatica, P.
bibtex.entry.author Pilutti, P.
bibtex.entry.author Papa, E.
bibtex.entry.doi 10.1016/s1352-2310(03)00293-0 en_US
bibtex.entry.journal Atmos. Environ. en_US
bibtex.entry.month Jul
bibtex.entry.number 22 en_US
bibtex.entry.pages 3115–3124 en_US
bibtex.entry.title Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors en_US
bibtex.entry.volume 37 en_US
bibtex.entry.year 2003
qdb.model.type Regression model (regression) en_US


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  • Publications
    Uni. Insubria (Italy), QSAR Research Unit in Environmental Chemistry and Ecotoxicology

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