_____________________________________________________________________________ Model of Literature_HLB _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 218 40021.48735 F=228.00643 Mean 1 32175.6302 rsquare=0.98396 Total (corrected) 217 7845.85715 s=0.85794 Regression 46 7719.99128 167.8259 Residual 171 125.86587 0.73606 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 39.18887 2.28029 17.1859 2.33737E-42 Number of C atoms 3356.643 1563.7 2.1466 0.0329343 Number of S atoms 40.86038 4.78548 8.53841 2.39043E-15 Number of N+ atoms 47.19635 9.25331 5.10048 0.000000737752 Number of O- atoms 16.46069 0.613376 26.8362 0 Number of Cl- atoms16.46129 1.24764 13.194 1.41729E-29 Number of C(H)(H)-C(H)(H)(OH) pairs -359.7928 39.538 9.09992 5.96835E-17 Number of C(H)(H)(CH3)-O pairs 3320.197 1543.49 2.1511 0.0325731 Number of C(H)(CH3)-C(H)(H)(OH) pairs 15.31641 1.69568 9.0326 9.34043E-17 Number of C(H)(H)(OH)-C(H)(OH)(CH3) pairs 41.48748 4.39089 9.44854 5.74116E-18 Number of C(=O)-N(CH3) pairs 7.648627 0.867174 8.82018 3.80183E-16 Number of C(H)(CH3)(CH3)-O pairs 8.918966 0.910751 9.79298 5.49074E-19 Number of C(H)(=O)-C(H)(H)(OH) pairs 7.289693 1.01019 7.21617 8.84893E-12 Number of consecutive carbons Squared -0.01043234 0.00230356 4.52878 0.00000978513 Number of Si atoms 1.49219 0.510645 2.92217 0.0038439 Number of C(H)(CH3)-N pairs 28.42119 3.22898 8.80191 4.28672E-16 Number of C atoms crossed with Number of C atoms 0.001570616 0.000133154 11.7955 3.89063E-25 Number of C atoms crossed with Number of C(H)(H)(CH3)-O pairs -3366.36 1563.63 2.15292 0.0324285 Number of C atoms crossed with Number of C(H)(H)-O pairs -0.003371119 0.000331941 10.1558 4.48392E-20 Number of C atoms crossed with Number of consecutive carbons Squared 0.0001290627 0.0000411287 3.13802 0.00193712 Number of C(H)(H)-O pairs crossed with Number of C(H)(H)-O pairs 0.001756163 0.000199663 8.79565 4.46641E-16 [Number of C atoms] xdivided by [mw + 1] -320.6923 45.6943 7.01821 0.000000000028334 [Number of C atoms] xdivided by [Number of S atoms + 1] 2.914179 0.634315 4.59421 0.00000736367 [Number of C atoms] xdivided by [Number of N+ atoms + 1] 6.694501 1.22368 5.4708 0.000000122962 [Number of C atoms] xdivided by [Number of C atoms crossed with Number of C atoms + 1] -156.4115 16.1725 9.67144 1.26154E-18 [Number of C atoms] xdivided by [Number of C atoms crossed with Number of C(H)(H)(CH3)-O pairs + 1] -3366.594 1563.7 2.15297 0.0324239 [Number of C atoms] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] -150.8716 11.0989 13.5934 7.45868E-31 [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] -13313.72 1743.01 7.63835 6.956E-13 [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(H)(H)-C(H)(H)(OH) pairs + 1] -3605.206 396.575 9.09085 6.34023E-17 [Number of C(H)(CH3)-C(H)(H)(OH) pairs] xdivided by [Number of C(H)(H)-O pairs + 1] -262.3016 82.0533 3.19672 0.00159734 [Number of C(H)(H)-O pairs] xdivided by [Number of consecutive carbons Squared + 1] 2.572554 0.159599 16.1189 5.8614E-39 [Number of C atoms crossed with Number of C atoms] xdivided by [Number of consecutive carbons Squared + 1] -0.006486276 0.000966292 6.71254 0.000000000164502 [Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs + 1] 4430.706 497.286 8.90978 2.10675E-16 [Number of C atoms crossed with Number of C(H)(H)-O pairs] xdivided by [mw + 1] 14.596 2.16803 6.73239 0.000000000146962 Number of C(H)(H)-O pairs -0.346624 0.0902181 3.84207 0.000160199 Number of N atoms 0.8789973 0.319389 2.75212 0.00642209 Number of C(H)-C(H)! pairs 1.302394 0.360544 3.6123 0.000377093 Number of C(=O)-N pairs -568.7936 222.612 2.55509 0.0113004 [Number of C atoms] xdivided by [mw + 1] crossed with Number of C(=O)-N pairs 9566.568 3739.64 2.55815 0.0112045 [Number of C atoms] xdivided by [Number of C atoms crossed with Number of C atoms + 1] crossed with [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] 316614 36287.2 8.72523 7.08557E-16 [Number of C atoms] xdivided by [Number of C atoms crossed with Number of C(H)(H)(CH3)-O pairs + 1] crossed with [Number of C atoms crossed with Number of C atoms] xdivided by [Number of consecutive carbons Squared + 1] 0.000011760490.00000221069 5.31984 0.000000258023 [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] crossed with [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] 2044844 247476 8.26279 1.40473E-14 [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] crossed with [Number of C atoms crossed with Number of C(H)(H)-O pairs] xdivided by [mw + 1] 33106.18 4572.8 7.2398 7.69131E-12 [Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of consecutive carbons Squared + 1] crossed with Number of C(H)(H)-O pairs -1445.396 209.343 6.90443 5.48324E-11 [Number of C atoms crossed with Number of C atoms] xdivided by [Number of consecutive carbons Squared + 1] crossed with [Number of C atoms crossed with Number of C atoms] xdivided by [Number of consecutive carbons Squared + 1] -0.00000007747586 0.00000001661274.66366 0.00000542759 [Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs + 1] crossed with [Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs] xdivided by [Number of C atoms crossed with Number of C(H)(H)-C(H)(H)(OH) pairs + 1] -2269.113 260.156 8.72213 7.23065E-16 [Number of Ca++ atoms] xdivided by [Number of C atoms crossed with Number of C atoms + 1] -80609.62 3566.42 22.6024 0 ------------------------------------------------------------------ note: response variable: Literature_HLB Printout of response values, predicted values and residuals: observed predicted residual ammonium lauryl sulfate 31 30.99755 0.00244455 cocamine oxide 18.6 18.59415 0.005850889 deceth-6 12.7 12.94117 -0.2411701 calcium stearoyl lactate 2 1.992364 0.007636356 ceteth-10 12.9 13.09437 -0.1943656 ceteth-16 15 15.14138 -0.1413806 ceteth-5 8 9.607208 -1.607208 ceteth-2 5.6 5.305214 0.2947858 ceteth-20 15.7 15.97293 -0.2729252 linoleamide DEA 8 7.996008 0.003991695 laureth-9 13.8 13.76956 0.03043925 meroxapol 105 18 17.97186 0.02813988 meroxapol 171 5 5.652719 -0.6527191 meroxapol 251 3.2 3.248569 -0.04856932 meroxapol 252 6.3 5.728325 0.571675 meroxapol 311 4 3.869431 0.1305687 meroxapol 172 8 7.879308 0.1206918 meroxapol 174 16 15.03419 0.9658063 meroxapol 254 14.3 14.36454 -0.06453715 glyceryl distearate 2.9 2.421493 0.4785067 glyceryl laurate 6.5 4.689392 1.810608 laureth-4 9.8 10.01089 -0.2108864 laureth-7 12.1 12.63913 -0.5391266 lauroyl sarcosine 13 12.60732 0.3926788 laurtrimonium chloride 17.1 17.09698 0.003022305 laureth-23 16.8 17.13097 -0.3309745 laureth-3 8 8.702697 -0.7026964 glyceryl oleate 3.35 3.890198 -0.5401976 glyceryl stearate 3.5 3.990984 -0.4909838 glycol distearate 1.4 2.522887 -1.122887 methyl PEG-8 trisiloxane (SI6.5 6.4953 0.00470001 meroxapol 312 5.7 7.127034 -1.427034 meroxapol 314 13.7 13.60206 0.09794446 meroxapol 255 18.3 17.97948 0.3205144 myreth-3 7.6 7.722278 -0.1222781 myristamine oxide 12.2 12.19981 0.000193723 nonoxynol-1 4 3.336022 0.6639783 nonoxynol-10 13.3 13.36634 -0.06634278 nonoxynol-11 13.8 13.79422 0.00577812 octoxynol-3 7.9 7.589122 0.3108779 octoxynol-30 17.3 17.3411 -0.04109769 octoxynol-4 8.8 9.000892 -0.2008916 octoxynol-40 17.9 17.86626 0.03373513 octoxynol-5 10.4 10.13198 0.2680178 octoxynol-7 12.2 11.83222 0.3677746 oleth-10 12.5 12.4624 0.03759566 oleth-15 15 14.35831 0.641687 oleth-2 4.9 4.718514 0.1814864 oleth-20 15.3 15.55289 -0.2528874 oleth-25 16.2 16.38465 -0.1846533 oleth-3 6.5 6.417739 0.08226096 oleth-4 7.9 7.785903 0.1140971 oleth-5 8.7 8.910855 -0.2108555 nonoxynol-12 14 14.17212 -0.1721204 nonoxynol-13 14.4 14.50805 -0.1080545 nonoxynol-14 14.6 14.80843 -0.2084333 nonoxynol-15 15 15.07843 -0.07842989 nonoxynol-2 5.1 5.681994 -0.5819938 nonoxynol-20 16 16.09706 -0.09705508 nonoxynol-3 7.8 7.457135 0.3428656 nonoxynol-50 18.2 17.98687 0.2131335 nonoxynol-7 11.7 11.66068 0.03931879 nonoxynol-6 11 10.88973 0.1102737 pareth-15-9 13.3 13.4875 -0.1874974 PEG-10 cocamine 14 14.4759 -0.4759001 PEG-4 dilaurate 7 7.909597 -0.909597 PEG-4 laurate 9.1 9.728786 -0.6287864 PEG-10 oleate 12.1 12.04506 0.05494431 PEG-10 stearamine 11.7 12.261 -0.5609966 PEG-100 stearate 18.8 18.80291 -0.002909545 PEG-12 distearate 10.7 9.942616 0.7573841 PEG-15 oleamine 14.2 13.71608 0.4839172 PEG-150 distearate 18.7 18.80775 -0.1077488 nonoxynol-30 17.1 17.21053 -0.1105302 nonoxynol-4 8.8 8.848407 -0.0484067 nonoxynol-40 17.9 17.74438 0.1556169 nonoxynol-5 10 9.968493 0.03150722 nonoxynol-8 12.2 12.31522 -0.1152214 nonoxynol-9 13 12.87781 0.1221893 octoxynol-1 3.8 3.359928 0.4400719 octoxynol-10 13.7 13.53563 0.1643697 octoxynol-13 14.6 14.67058 -0.07058252 octoxynol-16 15.6 15.47732 0.1226847 octoxynol-9 13.2 13.04882 0.1511755 oleamide DEA 5 4.996008 0.003992295 pareth-15-15 15.6 15.60502 -0.005017587 pareth-15-20 16.4 16.576 -0.1760021 pareth-15-3 8.3 8.139749 0.1602512 pareth-15-30 17.5 17.63755 -0.1375506 pareth-15-12 14.7 14.73672 -0.03671601 pareth-15-40 18 18.15518 -0.155176 pareth-15-5 10.6 10.63892 -0.03892422 pareth-15-7 12.4 12.30248 0.09751958 oleth-6 10 9.852177 0.1478229 PEG-12 laurate 15 14.40238 0.5976169 PEG-12 oleate 13.5 12.88586 0.6141426 PEG-12 stearate 13.7 12.87677 0.8232297 PEG-150 stearate 18.8 18.47012 0.3298763 PEG-16 castor oil 8.6 9.315991 -0.7159909 PEG-2 cocamine 6.25 6.483843 -0.2338428 PEG-2 stearamine 5.2 4.490205 0.7097946 PEG-2 stearate 5 4.831024 0.1689761 PEG-14 oleate 13.6 13.56584 0.03416383 PEG-15 castor oil 12 9.003064 2.996936 PEG-15 cocamine 16 15.62151 0.3784865 PEG-2 laurate 7.3 6.996917 0.3030834 PEG-2 oleamine 4.4 4.392335 0.007664717 PEG-2 oleate 5.1 4.747017 0.3529823 PEG-20 castor oil 10 10.40788 -0.4078801 PEG-20 glyceryl laurate 16.4 15.81076 0.5892364 PEG-20 glyceryl oleate 15 14.83161 0.168389 PEG-20 glyceryl stearate 13 14.80389 -1.803888 PEG-20 oleate 15.7 15.00866 0.6913417 PEG-20 stearate 15.7 14.98132 0.7186763 PEG-25 castor oil 10.8 11.49172 -0.6917152 PEG-25 propylene glycol stea16 15.98915 0.01085008 PEG-30 castor oil 11.8 11.85092 -0.05091534 PEG-30 glyceryl cocoate 15.9 16.67306 -0.7730573 PEG-30 glyceryl laurate 17 16.67326 0.3267433 PEG-30 glyceryl oleate 16.4 16.0934 0.3065942 PEG-30 glyceryl stearate 16.4 16.05584 0.3441637 PEG-32 stearate 17.3 16.56956 0.7304401 PEG-36 castor oil 12.6 12.68738 -0.0873747 PEG-8 laurate 13 12.76386 0.2361354 PEG-8 oleate 11.3 10.97517 0.3248342 PEG-8 stearate 11.7 10.98474 0.7152604 PEG-9 oleate 11.7 11.54436 0.1556392 PEG-4 oleate 7.4 7.615752 -0.2157516 PEG-4 stearate 7.1 7.662919 -0.5629187 PEG-40 castor oil 13 13.11533 -0.1153325 PEG-40 stearate 17 17.20503 -0.2050344 PEG-5 castor oil 4 4.466187 -0.466187 PEG-5 cocamine 13.9 13.04222 0.8577745 PEG-5 cocoate 10.6 10.70509 -0.1050916 PEG-5 oleamine 8.4 8.906768 -0.5067679 PEG-5 oleate 8.5 8.675161 -0.1751617 PEG-5 stearamine 9.1 8.951325 0.148675 PEG-5 stearate 9 8.709827 0.2901724 PEG-50 stearamine 17.8 18.53181 -0.7318079 poloxamer 124 9.5 12.34772 -2.847725 poloxamer 181 3 2.607982 0.3920178 poloxamer 215 16.5 15.42096 1.079043 poloxamer 212 4.25 6.146401 -1.896401 poloxamer 238 28 28.84053 -0.840531 poloxamer 282 5.5 5.612294 -0.1122942 PPG-15 stearyl ether 16 15.81087 0.1891277 poloxamer 217 24.5 23.24297 1.257027 poloxamer 235 16 16.73544 -0.7354366 poloxamer 237 24 23.97458 0.02542516 propylene glycol 4 3.998655 0.00134474 poloxamine 704 15 15.91418 -0.9141843 poloxamine 707 27 26.47674 0.5232591 PEG-50 stearate 17.8 17.76222 0.0377743 PEG-6 dilaurate 9.8 9.372272 0.4277279 PEG-6 oleate 9.6 9.56461 0.0353901 PEG-6 stearate 9.9 9.58924 0.3107598 PEG-75 stearate 18.5 18.53342 -0.03341859 PEG-8 dilaurate 10 10.50416 -0.5041617 PEG-8 dioleate 8.5 8.076801 0.4231988 PEG-8 distearate 8 8.099242 -0.09924233 poloxamer 101 18.5 18.42426 0.0757405 poloxamer 105 13 14.39297 -1.392975 poloxamer 108 30.5 30.96082 -0.4608153 poloxamer 182 7 8.746439 -1.746439 poloxamer 183 11 8.950706 2.049295 poloxamer 184 15 11.998 3.002003 poloxamer 185 17 14.339 2.661004 poloxamer 122 10 9.280726 0.7192739 poloxamer 123 12 10.25272 1.747282 poloxamer 284 13.5 11.72972 1.77028 poloxamer 288 27.5 26.01238 1.487616 poloxamer 188 29 29.09367 -0.09366585 poloxamer 403 8 7.198466 0.8015336 poloxamer 407 22 21.53374 0.466257 polysorbate 65 10.5 10.72249 -0.2224943 polysorbate 80 15 15.11531 -0.1153069 polysorbate 81 10 10.59504 -0.5950373 potassium oleate 20 20.27509 -0.2750857 polysorbate 40 15.7 15.4856 0.2143998 polysorbate 60 15 15.08402 -0.08402269 polysorbate 20 16.7 15.48557 1.214427 polysorbate 21 13.3 13.51991 -0.2199121 poloxamer 231 2 3.524179 -1.524179 poloxamer 234 14 14.91084 -0.9108371 poloxamer 331 1 2.610703 -1.610703 poloxamer 334 13 14.19146 -1.19146 poloxamine 304 16 16.00743 -0.007434024 poloxamine 504 15.5 15.77855 -0.2785504 poloxamine 701 3 2.764903 0.2350971 poloxamine 702 7 6.365272 0.6347282 poloxamer 335 15 16.04781 -1.047809 poloxamer 338 20.5 21.67149 -1.171486 polysorbate 61 9.5 10.04801 -0.548007 polysorbate 85 11 10.77665 0.2233512 poloxamer 401 5 1.740227 3.259773 poloxamer 402 4 6.205146 -2.205146 propylene glycol laurate 2.7 3.661069 -0.9610694 propylene glycol stearate 3 3.158522 -0.1585222 triolein 0.6 0.6920789 -0.09207895 sodium oleate 20 19.32838 0.6716235 sodium lauroyl sarcosinate 30 30.38663 -0.3866342 sorbitan dioleate 3.3 2.977463 0.3225367 sorbitan stearate 4.7 5.07027 -0.3702701 sorbitan trioleate 2 1.872737 0.1272628 sorbitan oleate 4.3 4.990448 -0.6904477 trideceth-10 13.8 13.96033 -0.1603277 trideceth-12 14.5 14.7367 -0.2366982 trideceth-7 carboxylic acid 13 11.63177 1.368229 trideceth-3 7.9 8.139782 -0.239782 steareth-20 15.3 15.52341 -0.2234138 steareth-40 17.4 17.82415 -0.4241464 steareth-7 10.7 10.66541 0.03458697 sorbitan tristearate 2.1 1.992915 0.1070845 steareth-2 4.9 4.802575 0.09742512 TEA-lauryl sulfate 34 33.99639 0.003611017 trideceth-15 15.4 15.60499 -0.2049899 trideceth-6 11.4 11.54678 -0.1467821 trideceth-8 12.5 12.94104 -0.4410405 ____________________________________________________________________ Molecular weight range used in building the models: 2.01588 - 14434.64 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Transformation Index: 1 Property Index: 1 Parms: 0.6 ; 34 ; 2.01588 ; 14434.64 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 5:12:22 PM 3/19/2018 ;