Abstract
The bioconcentration factor (BCF) is the ratio of the concentration of a chemical in an organism to the concentration in the surrounding environment at steady state. It is a valuable indicator of the bioaccumulation potential of a substance. BCF is an essential environmental property required for regulatory purposes within the Registration, Evaluation, Authorization and restriction of Chemicals (REACH) and Globally Harmonized System (GHS) regulations. In silico models for predicting BCF can facilitate the risk assessment for aquatic toxicology and reduce the cost and number of animals used. The aim of the present study was to examine the correlation of BCF data derived from the dossiers of registered chemicals submitted to the European Chemical Agency (ECHA) with the results of a battery of Quantitative Structure-Activity Relationship (QSAR). After data pruning, statistical analysis was performed using the predictions of the selected models. Results in terms of R2 had low rating around 0.5 for the pruned dataset. The use of the model applicability domain index (ADI) led to an improvement of the performance for compounds falling within it. The variability of the experimental data and the use of different parameters to define the applicability domain can influence the performance of each model. All available information should be adapted to the requirements of the regulation to obtain a safe decision.
| Original language | English |
|---|---|
| Pages (from-to) | 529-534 |
| Number of pages | 6 |
| Journal | Environmental Research |
| Volume | 142 |
| DOIs | |
| Publication status | Published - Oct 1 2015 |
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Keywords
- Applicability domain
- Bioconcentration factor
- Fish
- QSAR
- REACH
ASJC Scopus subject areas
- Environmental Science(all)
- Biochemistry
- Medicine(all)
Cite this
Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models. / Petoumenou, Maria I.; Pizzo, Fabiola; Cester, Josep; Fernández, Alberto; Benfenati, Emilio.
In: Environmental Research, Vol. 142, 01.10.2015, p. 529-534.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models
AU - Petoumenou, Maria I.
AU - Pizzo, Fabiola
AU - Cester, Josep
AU - Fernández, Alberto
AU - Benfenati, Emilio
PY - 2015/10/1
Y1 - 2015/10/1
N2 - The bioconcentration factor (BCF) is the ratio of the concentration of a chemical in an organism to the concentration in the surrounding environment at steady state. It is a valuable indicator of the bioaccumulation potential of a substance. BCF is an essential environmental property required for regulatory purposes within the Registration, Evaluation, Authorization and restriction of Chemicals (REACH) and Globally Harmonized System (GHS) regulations. In silico models for predicting BCF can facilitate the risk assessment for aquatic toxicology and reduce the cost and number of animals used. The aim of the present study was to examine the correlation of BCF data derived from the dossiers of registered chemicals submitted to the European Chemical Agency (ECHA) with the results of a battery of Quantitative Structure-Activity Relationship (QSAR). After data pruning, statistical analysis was performed using the predictions of the selected models. Results in terms of R2 had low rating around 0.5 for the pruned dataset. The use of the model applicability domain index (ADI) led to an improvement of the performance for compounds falling within it. The variability of the experimental data and the use of different parameters to define the applicability domain can influence the performance of each model. All available information should be adapted to the requirements of the regulation to obtain a safe decision.
AB - The bioconcentration factor (BCF) is the ratio of the concentration of a chemical in an organism to the concentration in the surrounding environment at steady state. It is a valuable indicator of the bioaccumulation potential of a substance. BCF is an essential environmental property required for regulatory purposes within the Registration, Evaluation, Authorization and restriction of Chemicals (REACH) and Globally Harmonized System (GHS) regulations. In silico models for predicting BCF can facilitate the risk assessment for aquatic toxicology and reduce the cost and number of animals used. The aim of the present study was to examine the correlation of BCF data derived from the dossiers of registered chemicals submitted to the European Chemical Agency (ECHA) with the results of a battery of Quantitative Structure-Activity Relationship (QSAR). After data pruning, statistical analysis was performed using the predictions of the selected models. Results in terms of R2 had low rating around 0.5 for the pruned dataset. The use of the model applicability domain index (ADI) led to an improvement of the performance for compounds falling within it. The variability of the experimental data and the use of different parameters to define the applicability domain can influence the performance of each model. All available information should be adapted to the requirements of the regulation to obtain a safe decision.
KW - Applicability domain
KW - Bioconcentration factor
KW - Fish
KW - QSAR
KW - REACH
UR - http://www.scopus.com/inward/record.url?scp=84939619585&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84939619585&partnerID=8YFLogxK
U2 - 10.1016/j.envres.2015.08.008
DO - 10.1016/j.envres.2015.08.008
M3 - Article
VL - 142
SP - 529
EP - 534
JO - Environmental Research
JF - Environmental Research
SN - 0013-9351
ER -