Abstract
Quantitative structure-activity relationships (QSARs) urgently need to be applied in regulatory programs. Many QSAR models can predict the effect of a wide range of substances to different endpoints, particularly in the case of ecotoxicity, but it is difficult to choose the most appropriate model on the basis of the requirements of the application. During the EC-funded project DEMETRA (www.demetra-tox.net) a huge number of QSAR models have been developed for the prediction of different ecotoxicological endpoints. DEMETRA individual models on rainbow trout LC50 after 96 h, water flea LC50 after 48 h and honey bee LD50 after 48 h have been used as a QSAR database to test the advantages of a new index for evaluating model uncertainty. This index takes into consideration the number of outliers (weighted on the total number of compounds) and their root mean square error. Application on the DEMETRA QSAR database indicated that the index can identify the models with the best performance with regard to outliers, and can be used, together with other classical statistical measures (e.g., the squared correlation coefficient), to support the evaluation of QSAR models.
| Original language | English |
|---|---|
| Pages (from-to) | 1845-1852 |
| Number of pages | 8 |
| Journal | Chemosphere |
| Volume | 71 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - May 2008 |
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Keywords
- DEMETRA
- Ecotoxicity
- Index
- QSAR
- REACH
- Uncertainty
ASJC Scopus subject areas
- Environmental Chemistry
- Environmental Science(all)
Cite this
A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty. / Porcelli, Chiara; Roncaglioni, Alessandra; Chana, Antonio; Benfenati, Emilio.
In: Chemosphere, Vol. 71, No. 10, 05.2008, p. 1845-1852.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty
AU - Porcelli, Chiara
AU - Roncaglioni, Alessandra
AU - Chana, Antonio
AU - Benfenati, Emilio
PY - 2008/5
Y1 - 2008/5
N2 - Quantitative structure-activity relationships (QSARs) urgently need to be applied in regulatory programs. Many QSAR models can predict the effect of a wide range of substances to different endpoints, particularly in the case of ecotoxicity, but it is difficult to choose the most appropriate model on the basis of the requirements of the application. During the EC-funded project DEMETRA (www.demetra-tox.net) a huge number of QSAR models have been developed for the prediction of different ecotoxicological endpoints. DEMETRA individual models on rainbow trout LC50 after 96 h, water flea LC50 after 48 h and honey bee LD50 after 48 h have been used as a QSAR database to test the advantages of a new index for evaluating model uncertainty. This index takes into consideration the number of outliers (weighted on the total number of compounds) and their root mean square error. Application on the DEMETRA QSAR database indicated that the index can identify the models with the best performance with regard to outliers, and can be used, together with other classical statistical measures (e.g., the squared correlation coefficient), to support the evaluation of QSAR models.
AB - Quantitative structure-activity relationships (QSARs) urgently need to be applied in regulatory programs. Many QSAR models can predict the effect of a wide range of substances to different endpoints, particularly in the case of ecotoxicity, but it is difficult to choose the most appropriate model on the basis of the requirements of the application. During the EC-funded project DEMETRA (www.demetra-tox.net) a huge number of QSAR models have been developed for the prediction of different ecotoxicological endpoints. DEMETRA individual models on rainbow trout LC50 after 96 h, water flea LC50 after 48 h and honey bee LD50 after 48 h have been used as a QSAR database to test the advantages of a new index for evaluating model uncertainty. This index takes into consideration the number of outliers (weighted on the total number of compounds) and their root mean square error. Application on the DEMETRA QSAR database indicated that the index can identify the models with the best performance with regard to outliers, and can be used, together with other classical statistical measures (e.g., the squared correlation coefficient), to support the evaluation of QSAR models.
KW - DEMETRA
KW - Ecotoxicity
KW - Index
KW - QSAR
KW - REACH
KW - Uncertainty
UR - http://www.scopus.com/inward/record.url?scp=42049106408&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=42049106408&partnerID=8YFLogxK
U2 - 10.1016/j.chemosphere.2008.02.038
DO - 10.1016/j.chemosphere.2008.02.038
M3 - Article
VL - 71
SP - 1845
EP - 1852
JO - Chemosphere
JF - Chemosphere
SN - 0045-6535
IS - 10
ER -