Organic Chemistry International / 2010 / Article / Tab 5 / Research Article
A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis Table 5 Regression models for different groups of aliphatic compounds (removing the racemates and the diastereomers from the data set and by changing the unit of IGC50 from mg/L to molarity) for estimating their toxicity towards Tetrahymena pyriformis.
Molecules Regression equation
RSS
Aliphatic electron acceptors Diols (
)
0.992 0.024 371.304
0.552 0.938 4.689
0.494 0.018 0.008
0.997 0.010 914.092
0.999 0.000 66628.163 Halogenated alcohols (
)
0.835 0.925 46.700
0.694 1.465 21.457
0.114 0.074 0.082
0.964 0.231 239.890
0.880 0.706 66.997 Saturated alcohols (
)
0.987 0.659 1624.074
0.689 11.448 47.473
0.142 8.203 4.476
0.987 0.654 1638.004
0.989 0.581 1849.045 Carboxylic acids (
)
0.904 0.444 237.175
0.678 1.136 53.698
0.027 0.327 1.689
0.906 0.436 242.920
0.906 0.437 241.897 Halogenated acids (
)
0.024 0.019 0.984
0.002 0.196 0.984
0.180 0.002 0.084
0.176 0.031 2.278
0.024 0.022 1.147 Monoesters (
)
0.946 1.561 524.241
0.749 5.778 90.464
0.032 0.061 0.056
0.951 1.412 586.022
0.947 1.539 532.620 Diesters (
)
0.915 1.342 204.539
0.710 3.599 47.447
0.298 4.023 9.082
0.931 1.165 241.419
0.958 0.693 432.461 Aldehydes (
)
0.936 0.243 132.773
0.830 0.583 44.904
0.073 0.199 0.386
0.937 0.241 134.476
0.964 0.142 238.762 Ketones (
)
0.978 0.559 616.816
0.778 4.522 50.186
0.050 6.890 14.731
0.979 0.517 668.897
0.979 0.540 639.735 Aliphatic electron donors Aminoalcohols (
)
0.072 0.266 1.770
0.647 0.419 19.322
0.001 0.176 1.011
0.147 0.345 2.728
0.803 0.282 41.814 Acetylenic alcohols (
)
0.931 0.405 68.693
0.223 0.166 0.089
0.206 1.806 2.298
0.995 0.030 1017.064
0.970 0.183 161.877 Unsaturated alcohols (
)
0.904 0.854 161.154
0.215 2.007 5.657
0.357 2.485 10.450
0.922 0.710 200.943
0.920 0.720 197.680 Amines (
)
0.809 0.553 89.802
0.033 0.059 0.331
0.045 0.016 0.089
0.830 0.503 103.700
0.824 0.519 99.074
