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. 2022 Jul 25;62(15):3589–3603. doi: 10.1021/acs.jcim.2c00492

Table 3. CDK Models for the Prediction of the Log k Adsorption Affinity of Metabolites to Metal and Carbon Nanomaterials.

ENM model R2traina R2validatea ADb
Ag50_Citrat log k ∼ 2.39 + 0.40·ALogP – 0.54·Fsp3 + 0.37·khs.sOH – 0.04·WTPT.4 – 0.004·ATSm1 0.82 0.83 0.94
Ag200_PVP log k ∼ 2.63 + 0.30·ALogP + 0.32·khs.sOH – 0.01·nAtom – 0.25·Fsp3 + 0.22·nAcid 0.71 0.77 0.93
AlOOH log k ∼ 1.79 + 0.49·ALogP + 0.45·nHBDon – 0.57·Fsp3 + 0.004·ATSm1 – 0.41·nBase 0.83 0.84 0.93
BaSO4 log k ∼ 1.73 + 0.30·ALogP + 0.03·nAtomP + 0.23·nHBDon + 0.004·ATSm1 + 0.11·nSmallRings 0.86 0.86 0.92
FullrC60 log k ∼ 0.15 + 0.79·ALogP – 0.14·khs.aasC + 1.53·khs.sssSiH – 0.0001·WPATH – 0.63·khs.aasN 0.91 0.90 0.94
sMWCNT log k ∼ 1.76 + 0.003·ATSp1 + 0.09·nAtomP – 0.39·khs.ssssC + 0.33·khs.sBr – 0.13·khs.sOH 0.88 0.93 0.93
MWNT_COOH_20 nm log k ∼ −0.81 + 0.12·AMR – 1.18·Fsp3 + 0.02·ATSm4 + 0.53·MDEO.11 + 0.17·khs.aaaC 0.94 0.97 0.93
MWNT_COOH_50 nm log k ∼ −0.005 + 0.11·AMR – 0.15·nRotB – 0.14·C1SP3 + 0.006·TopoPSA + 0.19·khs.aaaC 0.97 0.98 0.93
MWNT_OH log k ∼ −0.35 + 0.005·ATSp1 + 0.18·nAtomP – 0.60·khs.ssssC + 0.60·khs.sBr + 0.23·nHBDon 0.92 0.96 0.94
MWNT log k ∼ 1.53 + 0.004·ATSp1 – 0.65·khs.ssssC + 0.06·nAtomP + 0.44·MDEO.11 – 0.18·khs.sOH 0.91 0.94 0.94
SiO2_Amino log k ∼ 1.71 + 0.50·ALogP + 0.36·nHBDon – 0.41·nBase + 0.31·nAcid – 0.90·khs.sssSiH 0.85 0.87 0.93
SiO2_Naked log k ∼ 2.40 + 0.40·XLogP – 0.49·Fsp3 + 0.35·khs.sOH – 0.07·Kier2 – 0.21·khs.ssNH 0.80 0.82 0.92
SiO2_PEG log k ∼ 1.58 + 0.49·XLogP – 0.0004·fragC + 0.41·nHBDon – 0.26·khs.ssssSi – 0.42·nBase 0.77 0.77 0.94
SiO2_Phosphat log k ∼ 1.93 + 0.48·ALogP + 0.37·nHBDon – 0.22·Fsp3 – 0.35·nBase + 0.30·nAcid 0.84 0.86 0.93
TiO2 log k ∼ 1.96 + 0.40·ALogP + 0.36·nHBDon – 0.52·Fsp3 + 0.41·SCH.7 – 0.004·ATSm1 0.85 0.86 0.93
ZnO log k ∼ 1.62 + 0.54·ALogP + 0.41·nHBDon – 0.41·nBase – 0.32·Fsp3 + 0.95·khs.sssSiH 0.86 0.87 0.94
ZrO2_Amino log k ∼ 1.71 + 0.53·ALogP + 0.37·khs.sOH – 0.0002·ATSp5 + 1.09·khs.sssSiH + 0.30·nAcid 0.79 0.83 0.94
ZrO2_PEG log k ∼ 2.22 + 0.60·ALogP + 0.45·khs.sOH – 0.07·Kier1 + 0.34·Fsp3 + 1.14·khs.sssSiH 0.77 0.80 0.95
ZrO2_TODacid log k ∼ 1.61 + 0.46·XLogP + 0.41·khs.sOH – 0.002·ECCEN + 0.22·khs.ssssSi – 0.36·nAcid 0.74 0.79 0.92
a

Adjusted R2 values are presented for the training set (R2train) and for the validation set (R2validate).

b

AD, applicability domain; fraction of compounds from the training and validation set that are within the applicability domain thresholds of Williams plots (Figure S6).