TY - JOUR
T1 - Optimal descriptor as a translator of eclectic data into endpoint prediction
T2 - Mutagenicity of fullerene as a mathematical function of conditions
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
PY - 2014
Y1 - 2014
N2 - The experimental data on the bacterial reverse mutation test on C60 nanoparticles (TA100) is examined as an endpoint. By means of the optimal descriptors calculated with the Monte Carlo method a mathematical model of the endpoint has been built up. The model is the mathematical function of (i) dose (g/plate); (ii) metabolic activation (i.e. with S9 mix or without S9 mix); and (iii) illumination (i.e. dark or irradiation). The statistical quality of the model is the following: n=10, r2=0.7549, q2=0.5709, s=7.67, F=25 (Training set); n=5, r2=0.8987, s=18.4 (Calibration set); and n=5, r2=0.6968, s=10.9 (Validation set).
AB - The experimental data on the bacterial reverse mutation test on C60 nanoparticles (TA100) is examined as an endpoint. By means of the optimal descriptors calculated with the Monte Carlo method a mathematical model of the endpoint has been built up. The model is the mathematical function of (i) dose (g/plate); (ii) metabolic activation (i.e. with S9 mix or without S9 mix); and (iii) illumination (i.e. dark or irradiation). The statistical quality of the model is the following: n=10, r2=0.7549, q2=0.5709, s=7.67, F=25 (Training set); n=5, r2=0.8987, s=18.4 (Calibration set); and n=5, r2=0.6968, s=10.9 (Validation set).
KW - Bacterial reverse mutation test
KW - Fullerene C60
KW - Optimal descriptor
KW - Quasi-QSAR
UR - http://www.scopus.com/inward/record.url?scp=84900581022&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84900581022&partnerID=8YFLogxK
U2 - 10.1016/j.chemosphere.2013.10.079
DO - 10.1016/j.chemosphere.2013.10.079
M3 - Article
C2 - 24246220
AN - SCOPUS:84900581022
VL - 104
SP - 262
EP - 264
JO - Chemosphere
JF - Chemosphere
SN - 0045-6535
ER -