Table 3.

QSAR models and their applicability domain for the prediction of BLD depending on the bacterial strain considered: E. coli ATCC25922, S. Enteritidis E0220, B. subtilis ATCC6633, and S. aureus CNRZ3.

QSAR	Applicability domain
BLD E. coli = −26.56 −1,360*v_μ = –(I+A)/2 +80.23*HOMO-1(eV) −8.66* Dipole moment −203.91*Minimum atomic charge (Mulliken) +0.75*-0.05 < S < 0 +9.54*Rotatable bonds	−0.3584 < v_μ <–0.2446 −6.643 < HOMO-1 (eV) <–5.360 Dipole moment <9.739 −0.642 < Minimum atomic charge (Mulliken) <–0.469 “−0.05 <S < 0” <84.2% 0.508 < Rotatable bonds <1.027
BLD S. Enteritidis = −4.066 −768.55*v_μ = –(I+A)/2 +0.37*Polarisability −108.62*Maximum atomic charge(Mulliken) +0.35*-0.05 < S < 0 −224.88*Molecular complexity	−0.3584 < v_μ <–0.2446 Polarisability <296.92 0.392 <Maximum atomic charge (Mulliken) <0.901 “−0.05<S 0” <84.2% 0.508 < Molecular complexity <1.027
BLD B. subtilis = 271.27 +12.37*v_N- −1,122*w_λ_E +20.33*Log D pH (5.5) −2.30*S >0.05 +16.24*H-Donors −287.38*Molecular complexity	5.798 < v_N- <14.119 0.113 < w_λ_E <0.271 −1.49 < Log D pH(5.5) <4.58 “S > 0.05” <20.8% H-Donors <9 0.508 < Molecular complexity <1.027
BLD S. aureus = −252.88 + 1665*X5A +18.05*RDCHI +22.93*Log D pH (5.5) −25.55*LUMO (eV) +3.69*Dipole moment −1.23*S < −0.1	0.059 < X5A < 0.091 1.409 < RDCHI <5.123 −1.49 < Log D pH(5.5) <4.58 −4.070 < LUMO (eV) <–1.749 Dipole moment <9.739 “S <–0.1” <44.3%