Journal of Chemistry

Research Article

Estimation of n-Octanol/Water Partition Coefficients (log ) of Polychlorinated Biphenyls by Using Quantum Chemical Descriptors and Partial Least Squares

Table 2

Quantum chemical descriptors for the PCBs studied.
No.DA Re TE
10.00 −0.21730 −0.03300 0.10126 −0.17937 −0.13395 −0.12487 −0.13395 −0.17937 0.10126 −0.17937 −0.13395 −0.12487 −0.13395 −0.17937 2336.596 0.0000 −463.3027
256.13 −0.23223 −0.02747 0.07290 −0.11564 −0.11564 −0.12189 −0.13101 −0.16089 0.06717 −0.14793−0.13548 −0.12442 −0.13374 −0.16461 2764.356 1.6832 −922.8973
30.00 −0.22671 −0.04365 0.10349 −0.18053 −0.06979 −0.12783 −0.13333 −0.17359 0.10035 −0.17756 −0.13421 −0.12302 −0.13374 −0.17846 3399.230 2.1220 −922.8989
4110.08 −0.24310 −0.02654 0.05227 −0.10265 −0.13685 −0.11926 −0.13195 −0.13566 0.05227 −0.10265 −0.13685 −0.11926 −0.13195 −0.13566 3242.151 2.0016 −1382.4899
555.59 −0.23637 −0.03739 0.07579 −0.11304 −0.13680 −0.05946 −0.13118 −0.16007 0.06673 −0.14837 −0.13517 −0.12363 −0.13361 −0.16490 4150.644 2.1687 −1382.4921
681.21 −0.24564 −0.03220 0.04787 −0.08812 −0.13561 −0.11931 −0.06799 −0.14376 0.04642 −0.09074 −0.13702 −0.11796 −0.13062 −0.14315 4428.552 1.8571 −1842.0844
755.36 −0.23937 −0.04578 0.07547 −0.11313 −0.13653 −0.05901 −0.13102 −0.15988 0.06733 −0.14482 −0.13587 −0.06134 −0.13435 −0.16175 6126.716 1.4297 −1842.0878
856.16 −0.24156 −0.04537 0.07940 −0.10817 −0.13619 −0.06867 −0.07657 −0.16238 0.06469 −0.14763 −0.13494 −0.12251 −0.13332 −0.16366 5070.323 2.2621 −1842.0820
9126.87 −0.24760 −0.05378 0.07904 −0.10835 −0.13577 −0.06785 −0.07710 −0.16166 0.06579 −0.16413 −0.07033 −0.12363 −0.13364 −0.14285 6700.831 1.9485 −2301.6772
100.00 −0.23831 −0.06630 0.10963 −0.17838 −0.07907 −0.07446 −0.13347 −0.16970 0.10963 −0.17838 −0.07907 −0.07446 −0.13347 −0.16970 8012.630 2.6716 −2301.6757
1183.60 −0.25298 −0.04434 0.05232 −0.09797 −0.09264 −0.06419 −0.12804 −0.13433 0.04160 −0.08793 −0.13512 −0.11822 −0.06856 −0.14180 7181.162 2.6402 −2761.2634
1280.64 −0.25360 −0.04744 0.04992 −0.08328 −0.13748 −0.06497 −0.07717 −0.14251 0.04568 −0.08834 −0.13512 −0.11755 −0.06869 −0.14277 7317.571 1.5120 −2761.2680
1389.95 −0.25762 −0.04957 0.06408 −0.09995 −0.08788 −0.07241 −0.08788 −0.09995 0.02910 −0.13369 −0.13182 −0.12112 −0.13182 −0.13369 6348.796 2.1628 −2761.2491
1485.65 −0.26235 −0.04741 0.04784 −0.09803 −0.09259 −0.06444 −0.12802 −0.13388 0.04784 −0.09803 −0.09259 −0.06444 −0.12802 −0.13388 8880.956 3.1952 −3220.8481
1581.14 −0.25785 −0.05272 0.04819 −0.08337 −0.13735 −0.06481 −0.07739 −0.14173 0.04819 −0.08337 −0.13735 −0.06481 −0.07739 −0.14173 9135.369 0.0278 −3220.8572
1690.00 −0.26706 −0.04525 0.04104 −0.07511 −0.13762 −0.05110 −0.13762 −0.07511 0.04104 −0.07511 −0.13762 −0.05110 −0.13762 −0.07511 7602.549 0.0000 −3220.8597
1785.88 −0.26513 −0.05927 0.04910 −0.09391 −0.09064 −0.07515 −0.07354 −0.13392 0.04910 −0.09391 −0.09064 −0.07515 −0.07354 −0.13392 11582.656 1.1648 −4140.0242
1889.98 −0.26008 −0.05592 0.03906 −0.08305 −0.07831 −0.11437 −0.07831 −0.08305 0.03906 −0.08305 −0.07831 −0.11437 −0.07831 −0.08305 9319.431 0.0000 −4140.0277
1990.83 −0.26526 −0.06331 0.05601 −0.09023 −0.08906 −0.06972 −0.08907 −0.09023 0.03596 −0.08464 −0.09111 −0.07435 −0.07447 −0.11978 12083.969 1.0110 −4599.6086
2090.01 −0.26670 −0.06373 0.04327 −0.07929 −0.08962 −0.06896 −0.08962 −0.07929 0.04327 −0.07929 −0.08962 −0.06896 −0.08962 −0.07929 12579.593 0.0000 −5059.1933
210.00 −0.22180 −0.04264 0.10353 −0.17652 −0.13541 −0.06248 −0.13541 −0.17652 0.10345 −0.17931 −0.13367 −0.12379 −0.13367 −0.17931 3744.110 2.1391 −922.8990
2255.89 −0.23832 −0.03813 0.07487 −0.11298 −0.13394 −0.12217 −0.06823 −0.16185 0.06624 −0.14755 −0.13515 −0.12312 −0.13355 −0.16419 3923.000 0.7279 −1382.4922
230.00 −0.22591 −0.05162 0.10551 −0.17639 −0.13505 −0.06209 −0.13505 −0.17639 0.10551 −0.17639 −0.13505 −0.06209 −0.13505 −0.17639 5691.897 0.0000 −1382.4950
240.00 −0.23229 −0.05925 0.11241 −0.18061 −0.07848 −0.07511 −0.13380 −0.17067 0.10325 −0.17454 −0.13518 −0.06122 −0.13481 −0.17556 6796.892 1.5815 −1842.0855
2582.68 −0.25010 −0.03958 0.04559 −0.08791 −0.13527 −0.11819 −0.06836 −0.14172 0.04559 −0.08791 −0.13527 −0.11819 −0.06836 −0.14172 5819.703 0.2171 −2301.6786
2655.56 −0.24687 −0.05342 0.07462 −0.11306 −0.13333 −0.12008 −0.06896 −0.16122 0.07015 −0.14507 −0.08147 −0.07164 −0.13241 −0.15566 6827.221 2.3961 −2301.6779
2790.59 −0.25929 −0.05534 0.05332 −0.09406 −0.07793 −0.11522 −0.07793 −0.09406 0.03168 −0.07455 −0.13741 −0.06394 −0.07807 −0.12514 9224.954 1.0323 −3680.4424