Abstract
In the framework of pesticide risk assessment, a fragment-based QSAR approach is presented to correlate LC 50-96 h acute toxicity to the rainbow trout (Oncorhynchus mykiss). While there are other fragment-based modeling routes, our approach exploits the possibility of prioritizing fragments' contributions to toxicity. On the assumption that one fragment might be mainly responsible for the molecular toxicity, we developed a three-stage modeling strategy to select the most important moieties and to establish their priorities at a molecular level. This strategy was tested on a heterogeneous dataset containing 282 pesticides, collected under the EU-funded project Demetra. Quantitative toxicity prediction yielded good results for the training set (R2 TR = 0.85) and the test set (R2 TS = 0.75). The advantages and limitations of the current priority strategy are examined.
| Original language | English |
|---|---|
| Pages (from-to) | 1533-1539 |
| Number of pages | 7 |
| Journal | Chemical Research in Toxicology |
| Volume | 19 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - Nov 2006 |
Fingerprint
ASJC Scopus subject areas
- Drug Discovery
- Organic Chemistry
- Chemistry(all)
- Toxicology
- Health, Toxicology and Mutagenesis
Cite this
Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity. / Casalegno, Mose' Sello, Guido; Benfenati, Emilio.
In: Chemical Research in Toxicology, Vol. 19, No. 11, 11.2006, p. 1533-1539.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity
AU - Casalegno, Mose'
AU - Sello, Guido
AU - Benfenati, Emilio
PY - 2006/11
Y1 - 2006/11
N2 - In the framework of pesticide risk assessment, a fragment-based QSAR approach is presented to correlate LC 50-96 h acute toxicity to the rainbow trout (Oncorhynchus mykiss). While there are other fragment-based modeling routes, our approach exploits the possibility of prioritizing fragments' contributions to toxicity. On the assumption that one fragment might be mainly responsible for the molecular toxicity, we developed a three-stage modeling strategy to select the most important moieties and to establish their priorities at a molecular level. This strategy was tested on a heterogeneous dataset containing 282 pesticides, collected under the EU-funded project Demetra. Quantitative toxicity prediction yielded good results for the training set (R2 TR = 0.85) and the test set (R2 TS = 0.75). The advantages and limitations of the current priority strategy are examined.
AB - In the framework of pesticide risk assessment, a fragment-based QSAR approach is presented to correlate LC 50-96 h acute toxicity to the rainbow trout (Oncorhynchus mykiss). While there are other fragment-based modeling routes, our approach exploits the possibility of prioritizing fragments' contributions to toxicity. On the assumption that one fragment might be mainly responsible for the molecular toxicity, we developed a three-stage modeling strategy to select the most important moieties and to establish their priorities at a molecular level. This strategy was tested on a heterogeneous dataset containing 282 pesticides, collected under the EU-funded project Demetra. Quantitative toxicity prediction yielded good results for the training set (R2 TR = 0.85) and the test set (R2 TS = 0.75). The advantages and limitations of the current priority strategy are examined.
UR - http://www.scopus.com/inward/record.url?scp=33845237620&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33845237620&partnerID=8YFLogxK
U2 - 10.1021/tx0601814
DO - 10.1021/tx0601814
M3 - Article
C2 - 17112242
AN - SCOPUS:33845237620
VL - 19
SP - 1533
EP - 1539
JO - Chemical Research in Toxicology
JF - Chemical Research in Toxicology
SN - 0893-228X
IS - 11
ER -