TY - JOUR
T1 - A new hybrid system of QSAR models for predicting bioconcentration factors (BCF)
AU - Zhao, Chunyan
AU - Boriani, Elena
AU - Chana, Antonio
AU - Roncaglioni, Alessandra
AU - Benfenati, Emilio
PY - 2008/12
Y1 - 2008/12
N2 - The aim was to develop a reliable and practical quantitative structure-activity relationship (QSAR) model validated by strict conditions for predicting bioconcentration factors (BCF). We built up several QSAR models starting from a large data set of 473 heterogeneous chemicals, based on multiple linear regression (MLR), radial basis function neural network (RBFNN) and support vector machine (SVM) methods. To improve the results, we also applied a hybrid model, which gave better prediction than single models. All models were statistically analysed using strict criteria, including an external test set. The outliers were also examined to understand better in which cases large errors were to be expected and to improve the predictive models. The models offer more robust tools for regulatory purposes, on the basis of the statistical results and the quality check on the input data.
AB - The aim was to develop a reliable and practical quantitative structure-activity relationship (QSAR) model validated by strict conditions for predicting bioconcentration factors (BCF). We built up several QSAR models starting from a large data set of 473 heterogeneous chemicals, based on multiple linear regression (MLR), radial basis function neural network (RBFNN) and support vector machine (SVM) methods. To improve the results, we also applied a hybrid model, which gave better prediction than single models. All models were statistically analysed using strict criteria, including an external test set. The outliers were also examined to understand better in which cases large errors were to be expected and to improve the predictive models. The models offer more robust tools for regulatory purposes, on the basis of the statistical results and the quality check on the input data.
KW - Bioconcentration factors
KW - Hybrid model
KW - QSAR validation
KW - REACH
UR - http://www.scopus.com/inward/record.url?scp=55249098367&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=55249098367&partnerID=8YFLogxK
U2 - 10.1016/j.chemosphere.2008.09.033
DO - 10.1016/j.chemosphere.2008.09.033
M3 - Article
C2 - 18954891
AN - SCOPUS:55249098367
VL - 73
SP - 1701
EP - 1707
JO - Chemosphere
JF - Chemosphere
SN - 0045-6535
IS - 11
ER -