Table 1.

The equations of developed QSAR and Hybrid models.

Datasets	Models	Equation
Dataset 1 (adult rodents)	QSAR model (alva descriptors)	$\mathit{pLOEL}=-0.994+0.295\times \left(\mathit{nCsp}\right)+0.107\times \left(\mathit{nCIR}\right)-0.345\times \left(\mathit{nROH}\right)+0.182\times \left(C-005\right)+0.268\times \left(\mathit{minaasN}\right)-0.112\times \left(\mathit{MaxaaCH}\right)+0.002\times \left(T\left(F..F\right)\right)+0.610\times \left(B03\left[C-\mathit{Cl}\right]\right)-0.207\times \left(B04\left[O-O\right]\right)-0.330\times \left(B05\left[N-\mathit{Cl}\right]\right)+0.990\times \left(F01\left[S-P\right]\right)-0.288\times \left(F02\left[O-F\right]\right)-0.067\times \left(\mathit{FO}3\left[C-N\right]\right)-0.243\times \left(F04\left[O-\mathit{Cl}\right]\right)-0.538\times \left(F05\left[O-P\right]\right)+0.114\times \left(F06\left[N-F\right]\right)-0.098\times \left(F06\left[O-\mathit{Cl}\right]\right)+0.357\times (\mathit{SAscore})$
	Hybrid model (alva+similarity-based descriptors)	$\mathit{pLOEL}=-0.664+0.284\times \left(\mathit{nCsp}\right)+0.116\times \left(\mathit{nCIR}\right)-0.348\times \left(\mathit{nROH}\right)+0.179\times \left(C-005\right)+0.240\times \left(\mathit{minaasN}\right)-0.110\times \left(\mathit{MaxaaCH}\right)+0.002\times \left(T\left(F..F\right)\right)+0.474\times \left(B03\left[C-\mathit{Cl}\right]\right)-0.265\times \left(B04\left[O-O\right]\right)-0.321\times \left(B05\left[N-\mathit{Cl}\right]\right)+0.886\times \left(F01\left[S-P\right]\right)-0.279\times \left(F02\left[O-F\right]\right)-0.063\times \left(\mathit{FO}3\left[C-N\right]\right)-0.225\times \left(F04\left[O-\mathit{Cl}\right]\right)-0.451\times \left(F05\left[O-P\right]\right)+0.129\times \left(F06\left[N-F\right]\right)+0.278\times \left(\mathit{SAscore}\right)+1.823\times (\mathit{gm}*\mathit{SD}\_\mathit{Similarity}\left(\mathit{LK}\right)$
Dataset 2 (Fetal rodents)	QSAR model (alva descriptors)	$\mathit{pLOEL}=-3.313+0.081\times \left(C-026\right)+0.080\times \left(\mathit{minsNH}2\right)+0.232\times \left(\mathit{mindS}\right)+0.363\times \left(B03\left[C-\mathit{Cl}\right]\right)-0.168\times \left(F02\left[N-S\right]\right)-0.287\times \left(F04\left[O-\mathit{Cl}\right]\right)-0.052\times \left(F05\left[C-O\right]\right)-0.147\times \left(F05\left[C-\mathit{Cl}\right]\right)+0.164\times \left(F07\left[O-O\right]\right)+0.066\times \left(F10\left[C-F\right]\right)+0.132\times \left(\mathit{LOGPcons}\right)-0.005\times \left(\mathit{SAdon}\right)+0.840\times (\mathit{SAscore})$
	Hybrid model (alva+similarity-based descriptors)	$\mathit{pLOEL}=-3.000+0.095\times \left(\mathit{minsNH}2\right)+0.230\times \left(\mathit{mindS}\right)+0.379\times \left(B03\left[C-\mathit{Cl}\right]\right)-0.167\times \left(F02\left[N-S\right]\right)-0.264\times \left(F04\left[O-\mathit{Cl}\right]\right)-0.043\times \left(F05\left[C-O\right]\right)-0.125\times \left(F05\left[C-\mathit{Cl}\right]\right)+0.188\times \left(F07\left[O-O\right]\right)+0.073\times \left(F10\left[C-F\right]\right)+0.150\times \left(\mathit{LOGPcons}\right)-0.005\times \left(\mathit{SAdon}\right)+0.790\times \left(\mathit{SAscore}\right)+0.389\times (\mathit{SD}\_\mathit{Similarity}\left(\mathit{LK}\right)$
Dataset 3 (adult rabbits)	QSAR model (alva descriptors)	$\mathit{pLOEL}=-0.560-0.615\times \left(\mathit{nROR}\right)-0.353\times \left(C-011\right)-0.311\times \left(C-028\right)+0.379\times \left(O-059\right)+0.104\times \left(\mathit{NssssC}\right)+0.285\times \left(\mathit{minsssCH}\right)-0.462\times \left(B04\left[O-O\right]\right)+0.305\times \left(B08\left[C-N\right]\right)-0.032\times \left(F02\left[C-N\right]\right)+0.242\times \left(F03\left[C-P\right]\right)+0.036\times \left(F10\left[C-F\right]\right)+0.304\times (\mathit{SAscore})$
	Hybrid model (alva+similarity-based descriptors)	$\mathit{pLOEL}=-0.845-0.605\times \left(\mathit{nROR}\right)-0.291\times \left(C-011\right)-0.346\times \left(C-028\right)+0.373\times \left(O-059\right)+0.312\times \left(\mathit{minsssCH}\right)-0.484\times \left(B04\left[O-O\right]\right)+0.324\times \left(B08\left[C-N\right]\right)-0.037\times \left(F02\left[C-N\right]\right)+0.229\times \left(F03\left[C-P\right]\right)+0.050\times \left(F10\left[C-F\right]\right)+0.374\times \left(\mathit{SAscore}\right)+0.180\times (\mathit{SD}\_\mathit{Activity}\left(\mathit{LK}\right))$
Dataset 4 (fetal rabbits)	QSAR model (alva descriptors)	$\mathit{pLOEL}=-1.162+0.025\times \left(H-046\right)+0.531\times \left(B08\left[C-N\right]\right)-0.427\times \left(B09\left[C-O\right]\right)-0.058\times \left(F02\left[C-N\right]\right)+0.071\times \left(F02\left[C-P\right]\right)-0.213\times \left(F03\left[O-\mathit{Cl}\right]\right)-0.079\times \left(F04\left[N-O\right]\right)+0.500\times \left(F05\left[O-S\right]\right)+0.210\times \left(F06\left[O-O\right]\right)-0.152\times \left(F07\left[N-N\right]\right)+0.388\times \left(F07\left[S-S\right]\right)+0.138\times \left(F09\left[N-F\right]\right)+0.417\times \left(\mathit{SAscore}\right)-0.367\times (\mathit{nR}=\mathit{Ct})$
	Hybrid model (alva+similarity-based descriptors)	$\mathit{pLOEL}=-1.185+0.024\times \left(H-046\right)+0.550\times \left(B08\left[C-N\right]\right)-0.401\times \left(B09\left[C-O\right]\right)-0.061\times \left(F02\left[C-N\right]\right)+0.098\times \left(F02\left[C-P\right]\right)-0.170\times \left(F03\left[O-\mathit{Cl}\right]\right)-0.085\times \left(F04\left[N-O\right]\right)+0.439\times \left(F05\left[O-S\right]\right)+0.226\times \left(F06\left[O-O\right]\right)+0.395\times \left(F07\left[S-S\right]\right)+0.146\times \left(F09\left[N-F\right]\right)+0.463\times \left(\mathit{SAscore}\right)-0.310\times \left(\mathit{nR}=\mathit{Ct}\right)-4.380\times (\mathit{SD}\_\mathit{similarity}\left(\mathit{ED}\right)$