PBT profiling of pre-registered substances – by QSAR ... - REACh
PBT profiling of pre-registered substances – by QSAR ... - REACh
PBT profiling of pre-registered substances – by QSAR ... - REACh
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Applicability domain<br />
Aquatic Toxicity baseline toxicity<br />
not classified,<br />
45838, 74%<br />
PRS Verhaar classification<br />
baseline toxicity,<br />
3566, 6%<br />
less inert , 1536,<br />
2%<br />
unspefic reactivity,<br />
10995, 18%<br />
specific<br />
mechanism, 48, 0%<br />
<strong>QSAR</strong> generated <strong>by</strong> Kernel partial least squares, 2 descriptors, ADMET modeler s<strong>of</strong>tware<br />
Applicability domain<br />
Aquatic toxicity<br />
Applicability domain<br />
Fragments not re<strong>pre</strong>sented 8358<br />
Fragments underre<strong>pre</strong>sented<br />
19<br />
20<br />
15014<br />
Out <strong>of</strong> descriptors space 14213<br />
Remaining <strong>substances</strong> 33972<br />
<strong>QSAR</strong> generated <strong>by</strong> Kernel partial least squares, 15 descriptors, ADMET modeler s<strong>of</strong>tware
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