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. 2022 Sep 19;27(18):6123. doi: 10.3390/molecules27186123

Table 3.

Dependence of the predicted values for the aqueous toxicity of investigated chitooligosaccharides on their physicochemical properties: MW—molecular weight, logS—aqueous solubility, logP—partition coefficient, DaD—deacetylation degree.

Physicochemical Property/Deacetylation Degree DaD = 0% DaD = 100%
Equation R2 Equation R2
MW IGC50 = −0.0002 MW + 1.099 0.985 IGC50 = −0.0007 MW + 1.420 0.978
LC50FM = −0.0006 MW + 1.473 0.967 LC50FM = −0.0004 MW + 1.602 0.936
LC50DM = −0.0048 MW +2.188 0.997 LC50DM = −0.0002 MW + 2.335 0.242
logS IGC50 = −1.040 logS + 0.350 0.978 IGC50 = 0.348 logS + 1.700 0.833
LC50FM = −0.707 logS + 1.083 0.909 LC50FM = −0.186 logS + 1.462 0.888
LC50DM = −5.580 log S − 0.850 0.956 LC50DM = −0.073 logS + 2.245 0.229
logP IGC50 = 0.43 logP + 1.640 0.994 IGC50 = −0.181 logP + 1.347 0.887
LC50FM = 0.22 logP + 1.741 0.956 LC50FM = 0.030 logP + 2.362 0.991
LC50DM = 1.750 logP + 4.340 0.998 LC50DM = 0.067 logP + 1.664 0.998