Description:
Regression model with 6 QuBiLS-MIDAS descriptors used for the logarithmic values prediction of the Percentage of Repellency, PR, (%) to trigger Blatella germanica cockroach repellency.

The training was performed with the Additive Regression meta classifier, using the SMOreg (with Pearson Universal Kernel - PUK) algorithm in Weka 3.9.4 with 10-fold cross-validation. The 6 QuBiLS-MIDAS descriptors are namely:

ES_RA_F_AB_nCi_2_M1_SS0_T_LGL[2-3]_psa_MID
AC[6]_K_F_AB_nCi_2_M11_MP1_T_LGP[2]_s_MID
AC[6]_S_F_AB_nCi_2_M13_MP2_n_T_LGP[5]_c_MID
GV[5]_K_F_AB_nCi_2_M1_SS0_T_KA_a_MID
RA_B_AB_nCi_2_M8_MP5_T_KA_r-v_MID
AC[4]_K_Tr_AB_nCi_3_M20(M15)_SS1_T_KA_m-psa-a_MID

Training set:
34 compounds extracted from 10.1002/cbdv.200890058

Performance:
For a 10-fold cross-validation, the statistical parameters (performance without applicability domain) are R = 0.906, MAE = 5.2358, RMSE = 7.6974, RAE = 37.683 %, and RRSE = 42.5669 %.

Classification Breakpoint:
The breakpoint is 90 %. Values greater than or equal to the breakpoint will elicit a repellent response in Blatella germanica and Periplaneta americana cockroaches. Lower values represent certain actions occurring, however, these are not enough to activate a repellent reaction.

Reference:
Gaudin et al. Carboxamides Combining Favorable Olfactory Properties with Insect Repellency. 2008, 5(4), 617-635. DOI: 10.1002/cbdv.200890058