University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy)
Browsing University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy) by Descriptor calculation software

Browsing University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy) by Descriptor calculation software "QSPR-THESAURUS"

QsarDB Repository

Browsing University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy) by Descriptor calculation software "QSPR-THESAURUS"

Showing items 1-2 of 2

Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.

Published: Iiris Kahn (2016-08-29)

Abstract: A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), ...

EcoTox Regression
Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

Published: Iiris Kahn (2016-09-05)

Abstract: The crucial importance of the three central OECD principles for quantitative structure-activity relationship (QSAR) model validation is highlighted in a case study of tropospheric degradation of volatile organic compounds (VOCs) by OH, applied to two CADASTER chemical classes (PBDEs and (benzo-)triazoles). The application of any QSAR model to chemicals without ...

EnvironFate Regression QMRF

Showing items 1-2 of 2

Search

Chemical search

Advanced Search

Browse

All of QsarDB
Communities & Collections By Submit Date Authors Titles Journals Endpoints Species Descriptor calculation software Modeling software Model type
This Community
By Submit Date Authors Titles Journals Endpoints Species Descriptor calculation software Modeling software Model type

My Account