TY - JOUR
T1 - QSAR models for bioconcentration
T2 - Is the increase in the complexity justified by more accurate predictions?
AU - Grisoni, Francesca
AU - Consonni, Viviana
AU - Villa, Sara
AU - Vighi, Marco
AU - Todeschini, Roberto
N1 - Publisher Copyright:
© 2015 Elsevier Ltd.
PY - 2015/5/1
Y1 - 2015/5/1
N2 - This study compares nine QSAR models for the prediction of BCF on fish: four KOW based models (Veith, Mackay, Bintein and TGD equations) and five complex models (EPI Suite BCFBAF, VEGA CAESAR, VEGA Meylan, VEGA Read-across and VEGA consensus). The aim is to test if increasing complexity leads to predictions that are more accurate than those based only on KOW are. To this end, experimental BCF data for 1056 compounds, along with experimental and predicted KOW values, were collected and used for the comparison. A particular focus has been placed on compounds for which metabolism, elimination and specific interactions with tissues can be hypothesized. VEGA Read-across improved global predictions with respect to the KOW based models and resulted to be a good approach to take into account metabolism and interactions with tissues. For the other complex models, several drawbacks were highlighted. Finally, for different classes of compounds (i.e. Perfluorinated Compounds, Organophosphorous Compounds, Synthetic Pyrethroids and Polychlorinated Biphenyls) results confirmed the mechanistic interpretation of the processes involved in their bioconcentration.
AB - This study compares nine QSAR models for the prediction of BCF on fish: four KOW based models (Veith, Mackay, Bintein and TGD equations) and five complex models (EPI Suite BCFBAF, VEGA CAESAR, VEGA Meylan, VEGA Read-across and VEGA consensus). The aim is to test if increasing complexity leads to predictions that are more accurate than those based only on KOW are. To this end, experimental BCF data for 1056 compounds, along with experimental and predicted KOW values, were collected and used for the comparison. A particular focus has been placed on compounds for which metabolism, elimination and specific interactions with tissues can be hypothesized. VEGA Read-across improved global predictions with respect to the KOW based models and resulted to be a good approach to take into account metabolism and interactions with tissues. For the other complex models, several drawbacks were highlighted. Finally, for different classes of compounds (i.e. Perfluorinated Compounds, Organophosphorous Compounds, Synthetic Pyrethroids and Polychlorinated Biphenyls) results confirmed the mechanistic interpretation of the processes involved in their bioconcentration.
KW - BCF
KW - Bioaccumulation
KW - Bioconcentration
KW - QSAR
UR - http://www.scopus.com/inward/record.url?scp=84924765835&partnerID=8YFLogxK
U2 - 10.1016/j.chemosphere.2015.01.047
DO - 10.1016/j.chemosphere.2015.01.047
M3 - Article
C2 - 25703779
AN - SCOPUS:84924765835
SN - 0045-6535
VL - 127
SP - 171
EP - 179
JO - Chemosphere
JF - Chemosphere
ER -