Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models.
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 R(2) 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.
IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, Milan, 20156 Italy. Electronic address: maria.petoumenou@marionegri.it.
Maria I
MI
Petoumenou
IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, Milan, 20156 Italy.
Fabiola
F
Pizzo
URV - Universitat Rovira i Virgili, Departament d'Enginyeria Quimica, Av. Paϊsos Catalans 26, 43007 Tarragona, Catalunya, Spain.
Josep
J
Cester
URV - Universitat Rovira i Virgili, Departament d'Enginyeria Quimica, Av. Paϊsos Catalans 26, 43007 Tarragona, Catalunya, Spain.
Alberto
A
Fernández
IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Department of Environmental Health Sciences, Laboratory of Environmental Chemistry and Toxicology, Via La Masa 19, Milan, 20156 Italy.
Emilio
E
Benfenati
D000826:Animal Testing Alternatives; D003627:Data Interpretation, Statistical; D016208:Databases, Factual / Q000331:legislation & jurisprudence; D005060:Europe; D006077:Government Agencies; D015386:Hazardous Substances / Q000737:chemistry* / Q000145:classification / Q000633:toxicity*; D007221:Industry / Q000592:standards; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment
D015386:Hazardous Substances
Applicability domain; Bioconcentration factor; Fish; QSAR; REACH