Appendix A

SUPPLEMENTARY MATERIAL

Correlations of limiting oxygen index with structural polyphosphoester features by QSPR approaches

Simona Funar-Timofei[(], Smaranda Iliescu, Takahiro Suzuki

Table A1 Descriptors included in the final MLR_R model

No / MATS2p / BEHp6 / Mor13u / R5u+
1 / 0.275 / 3.233 / 0.478 / 0.033
2 / 0.283 / 2.819 / 0.163 / 0.029
3 / 0.286 / 2.985 / 0.382 / 0.025
4 / 0.229 / 2.881 / -0.232 / 0.021
5 / 0.147 / 3.288 / 0.217 / 0.03
6 / 0.247 / 2.958 / 0.423 / 0.028
7 / 0.242 / 3.323 / 0.699 / 0.022
8 / 0.274 / 3.426 / 0.637 / 0.025
9 / 0.399 / 3.227 / 0.149 / 0.029
10 / 0.295 / 3.222 / -0.313 / 0.023
11 / 0.275 / 3.702 / 0.28 / 0.014
12 / 0.269 / 3.452 / 1.08 / 0.028
13 / 0.275 / 3.439 / 0.574 / 0.034
14 / 0.269 / 3.454 / 1.018 / 0.024
15 / 0.462 / 3.235 / 0.846 / 0.036
16 / 0.472 / 2.817 / -0.028 / 0.024
17 / 0.479 / 2.983 / 0.312 / 0.027
18 / 0.391 / 2.881 / -0.392 / 0.016
19 / 0.284 / 3.291 / 0.127 / 0.027
20 / 0.433 / 2.957 / 0.592 / 0.026
21 / 0.369 / 3.331 / 1.151 / 0.025
22 / 0.462 / 3.496 / 0.786 / 0.025
23 / 0.444 / 3.229 / 0.365 / 0.036
24 / 0.487 / 3.223 / -0.179 / 0.026
25 / 0.467 / 3.702 / 0.011 / 0.013
26 / 0.456 / 3.574 / 1.271 / 0.031
27 / 0.465 / 3.561 / 0.954 / 0.03
28 / 0.456 / 3.574 / 1.212 / 0.031

Table A2 Descriptors included in the final MLR_S model

No / MSD / Mor13u / R5p
1 / 0.229 / 0.759 / 0.589
2 / 0.237 / 0.185 / 0.457
3 / 0.244 / 0.366 / 0.477
4 / 0.222 / -0.202 / 0.405
5 / 0.209 / 0.258 / 0.663
6 / 0.244 / 0.395 / 0.482
7 / 0.229 / 0.68 / 0.397
8 / 0.216 / 0.429 / 0.642
9 / 0.199 / 0.023 / 0.511
10 / 0.226 / -0.307 / 0.565
11 / 0.188 / 0.525 / 0.697
12 / 0.22 / 1.186 / 0.71
13 / 0.209 / 0.733 / 0.646
14 / 0.23 / 1.149 / 0.668
15 / 0.23 / 0.846 / 0.463
16 / 0.238 / -0.028 / 0.336
17 / 0.244 / 0.312 / 0.351
18 / 0.223 / -0.392 / 0.311
19 / 0.21 / 0.127 / 0.584
20 / 0.244 / 0.592 / 0.338
21 / 0.23 / 1.151 / 0.432
22 / 0.217 / 0.786 / 0.538
23 / 0.2 / 0.365 / 0.437
24 / 0.227 / -0.179 / 0.506
25 / 0.19 / 0.011 / 0.592
26 / 0.22 / 1.271 / 0.666
27 / 0.211 / 0.954 / 0.563
28 / 0.23 / 1.212 / 0.598

Fig. A1 Williams plot: standardized residuals of the MLR_S model versus leverages. Training compounds are marked by white circles and test compounds by black circles.

Fig. A2 Experimental versus calculated LOI values by MLR_S model. Training compounds are marked by white circles and test compounds by black circles.

Fig. A3 LMO scatter plot for MLR_R model

Fig. A4 LMO scatter plot for MLR_S model

Figure A5 Y-scrambling plot for MLR_R model

Fig. A6 Y-scrambling plot for MLR_S model

1

[(] S. Funar-Timofei () · S. Iliescu

Institute of Chemistry Timisoara of the Romanian Academy, B-dul Mihai Viteazul 24, RO-300223 Timişoara, Romania

e-mail: , tel.: +40-256-491818, fax: +40-256-491824

T. Suzuki

Natural Science Laboratory, Toyo University, 5-28-20 Hakusan, Bunkyo-ku, Tokyo 112-8606, Japan