Table 1.

Quantitative structure–activity relationship (QSAR) models obtained for the different concentrations of terpenoids against V. fischeri bacteria for an exposition time of 20 min.

(Terpenoids) (µM)	Nº	B	t-Test	Molecular Descriptors	Statistical Parameters
1	0	18.36	8.56	Intercept	r2training = 0.952
	1	209.81	14.73	Maximum partial charge for a C atom (Zefirov’s PC)	r2test = 0.923
	2	−10.28	−8.28	Maximum atomic orbital electronic population	F = 84.14
	3	0.93	6.70	Kier shape index (3rd order)	s2 = 1.05
	4	−0.11	−3.90	WNSA-1 weighted PNSA (PNSA1×TMSA/1000) (Zefirov’s PC)	Q2 = 0.900
10a	0	31.85	7.68	Intercept	r2training = 0.873
	1	42.92	8.06	Asphericity	r2test = 0.6987
	2	−0.30	−6.50	PNSA-1 partial negative surface area (Zefirov’s PC)	F = 27.57
	3	148.82	4.50	Maximum partial charge for a C atom (Zefirov’s PC)	s2 = 11.25
	4	−3.92	−4.48	Log P	Q2 = 0.794
50	0	39.71	1.07	Intercept	r2training = 0.810
	1	110.40	7.40	Asphericity	r2test = 0.535
	2	7.53	3.71	Kier and Hall index (2nd order)	F = 18.17
	3	−0.28	−2.81	PNSA-1 partial negative surface area (Zefirov’s PC)	s2 = 62.05
	4	−77.99	−1.95	Minimum atomic orbital electronic population	Q2 = 0.689
100	0	19.48	0.94	Intercept	r2training = 0.846
	1	195.98	8.58	Asphericity	r2test = 0.676
	2	21.01	0.21	Kier and Hall index (2nd order)	F = 23.39
	3	−1.17	−4.54	XY shadow	s2 = 103.69
	4	−72.04	3.96	Relative number of single bonds	Q2 = 0.734

^a N_training = 21 (training group), N_test = 5 (test group); Nº—number of descriptors; B—equation coefficient; r²_training—training correlation coefficient; r²_test—test correlation coefficient; F—Fisher F-criterion value; s²—Student’s t-test; Q²—square coefficient of cross validation; WNSA—weighted negative surface area; PNSA—partial negative surface area; TMSA—total molecular surface area.