Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions
Abstract
:1. Introduction
2. Results and Discussion
2.1. Solubilizing Properties of Rhamnolipid Biocomplex
2.2. Predicting MSR with EA and KSVM
2.3. Sensitivity Analysis
2.4. PCA and Descriptor Overlap
3. Materials and Methods
3.1. Materials
3.2. Dodecane Solubilization
3.3. Solubilization Efficiency
3.4. Data Collection
3.5. MICE
3.6. Computational Modelling
3.7. EA Generations
3.8. Model Validation—Y-Randomization
3.9. SVM Regression Methodology
3.10. Sensitivity for EA and KSVM
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
Abbreviations
References
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Process | Surfactant | Matrix | Compound Selectively Solubilized | Ref. |
---|---|---|---|---|
Separation of proteins with similar, low molecular size from their ternary mixture | Anionic surfactant: Aerosol OT/AOT (sodium di-2-ethylhexyl sulfosuccinate) | Ternary mixture of LMW proteins (ribonuclease-a, cytochrome-c and lysozyme) | Ribonuclease-a or cytochrome-c or lysozyme | [39] |
Selective solubilization | Nonionic surfactants: Brij 30, C12E4Brij 35, C12E23 Tergitol NP10, C9PE10.5 Triton X-100, C8PE9.5Tween 80, C18S6E20 | Naphthalene, hexadecane and/or phenantrene | Naphtalene or phenantrene | [40] |
Selective solubilization | Cationic surfactants: Cetylpyridinium chloride, C16PyrCl Dodecyl ammonium chloride, C12NH3Cl Dodecyl trimethyl ammonium chloride, N[C12,C,C,C]Cl Anionic surfactants: Sodium dodecyl sulfate, C12SO4Na Sodium diamyl sulfosuccinate (Aerosol AY) | Benzene-hexane mixtures | Benzene | [41] |
Selective solubilization of PAHs from NAPL | Nonionic surfactants: Brij 30, C12E4 Brij 35, C12E23 Tergitol NP10, C9PE10.5 Triton X-100, C8PE9.5Tween 80, C18S6E20 | Ternary mixtures of naphtalene, phenantrene and hexadecane | Phenantrene 1 | [42] |
Competitive solubilization of naphthalene and pyrene | Nonionic surfactants: Brij30, C12E4 Brij56, C16E10 Cationic surfactants: Dodecylethyldimethyl ammonium bromide, N[C12,C2,C,C]Br Cethyltrimethyl ammonium chloride, N[C16,C,C,C]Br Anionic surfactant: Sodium dodecyl sulfate, C12SO4Na | Binary mixtures of pyrene and naphthalene | Pyrene | [38] |
Selective solubilization of glycerolipid and glycoprotein species from isolated human erythrocyte membranes | Nonionic surfactant: Triton X-100 | Isolated human erythrocyte membranes | Glycolipid, glycerolipid | [43] |
Parameter | Impurity | logPBS | CMC [mg/L] | logPsol | Vm sol. [Å3] | pH | T [°C] | MSR |
---|---|---|---|---|---|---|---|---|
Min. value | 0 | 4.51 | 0.0010 | 2.69 | 94.19 | 4 | 20 | 1.35 × 10−5 |
Max. value | 2 | 5.21 | 700.00 | 9.00 | 314.59 | 9 | 30 | 82.10 |
Mean | 0.73 | 4.88 | 101.98 | 5.80 | 207.04 | 6.76 | 24.0 | 4.97 |
SD | 0.80 | 0.22 | 118.20 | 1.99 | 59.42 | 0.78 | 2.7 | 16.06 |
Parameter | Chemometric Tool | |
---|---|---|
EA | KSVM | |
External validation: | ||
R2val ± CI | 0.773 ± 0.052 | 0.166 ± 0.152 |
MSEval ± CI | 0.296 ± 0.084 | 1.176 ± 0.483 |
Y-randomization: | ||
G | 2.613 | - |
G (Critical value) | 2.355 | - |
p-value | 0.006 | - |
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Kłosowska-Chomiczewska, I.E.; Kotewicz-Siudowska, A.; Artichowicz, W.; Macierzanka, A.; Głowacz-Różyńska, A.; Szumała, P.; Mędrzycka, K.; Hallmann, E.; Karpenko, E.; Jungnickel, C. Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions. Molecules 2021, 26, 534. https://doi.org/10.3390/molecules26030534
Kłosowska-Chomiczewska IE, Kotewicz-Siudowska A, Artichowicz W, Macierzanka A, Głowacz-Różyńska A, Szumała P, Mędrzycka K, Hallmann E, Karpenko E, Jungnickel C. Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions. Molecules. 2021; 26(3):534. https://doi.org/10.3390/molecules26030534
Chicago/Turabian StyleKłosowska-Chomiczewska, Ilona E., Adrianna Kotewicz-Siudowska, Wojciech Artichowicz, Adam Macierzanka, Agnieszka Głowacz-Różyńska, Patrycja Szumała, Krystyna Mędrzycka, Elżbieta Hallmann, Elena Karpenko, and Christian Jungnickel. 2021. "Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions" Molecules 26, no. 3: 534. https://doi.org/10.3390/molecules26030534