Table 1.
Conductor-like Screening MOdel for realistic Solvatation (COSMO-RS) results; simulation of modeled molecules in several alternative solvents for the substitution of chloroform and methanol. Green (0), yellow (−0.1 ≤ x ≤ −0.99), red (−1 ≤ x ≤ −5).
| Solvents/Molecules | TAG LLL | TAG LOO | TAG OOO | DAG LGL | DAG LGO | DAG OGO | FFA18 1n9 | FFA18 2n6 | FFA 16 | PC LL | PC OL | PE LL | PE OL | Lanosterol | Ergosterol | 1.6 bd Glucan | 1.4 bd Glucan | Chitine | Glycerol | Histidine | Arginine | Glucose |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Water | −23.96 | −24.57 | −24.55 | −15.09 | −17.26 | −16.23 | −8.18 | −7.99 | −7.67 | −7.86 | −5.92 | −14.56 | −14.13 | −10.05 | −9.19 | 0.00 | −1.01 | −0.21 | 0.00 | 0.00 | 0.00 | 0.00 |
| Methanol | −3.97 | −4.36 | −4.39 | 0.00 | −2.73 | −1.98 | −0.13 | −0.26 | −0.30 | 0.00 | 0.00 | −0.11 | −0.08 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Ethanol | −2.11 | −2.41 | −2.40 | 0.00 | −0.99 | −0.11 | −0.10 | −0.13 | 0.12 | 0.00 | 0.00 | −0.27 | −0.16 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Isopropanol | 0.00 | 0.00 | 0.00 | −0.19 | −0.07 | −0.20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Chloroform | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.39 | −0.17 | −0.29 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.22 | 0.00 | −3.65 | 0.00 | 0.00 | 0.00 | 0.00 | −4.66 |
| Ethyl acetate | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −7.86 | −5.92 | −14.56 | −14.13 | −17.48 | −20.22 | 0.00 |
| MeTHF | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| CPME | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −0.95 | −0.21 | 0.00 | 0.00 | 0.00 | 0.00 | −2.25 | 0.00 | 0.00 | 0.00 | 0.00 | −3.08 | 0.00 |
| DMC | −0.17 | −0.10 | −0.10 | −0.10 | −0.24 | −0.19 | −0.10 | 0.00 | −0.20 | 0.00 | 0.00 | −0.65 | −0.21 | −0.09 | −0.06 | −0.17 | 0.00 | 0.00 | 0.00 | −0.28 | −0.20 | 0.00 |
| Ethyl lactate | −2.71 | −3.24 | −3.24 | 0.00 | −1.60 | −0.09 | −0.15 | −0.04 | −0.14 | 0.00 | 0.00 | −0.07 | −0.04 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| α−Pinene | 0.00 | 0.00 | 0.00 | 0.00 | −0.19 | −0.17 | 0.00 | 0.00 | 0.00 | −3.52 | −4.56 | 0.00 | 0.00 | 0.00 | 0.00 | −9.94 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| d−Limonene | 0.00 | 0.00 | 0.00 | −0.20 | −0.10 | −0.37 | 0.00 | 0.00 | 0.00 | −2.93 | −3.97 | 0.00 | 0.00 | −0.07 | 0.00 | −9.29 | −8.71 | −7.64 | −5.11 | −4.85 | −7.25 | −7.55 |
| p−Cymene | 0.00 | 0.00 | 0.00 | −0.17 | −0.14 | −0.14 | 0.00 | 0.00 | 0.00 | −2.21 | −3.40 | 0.00 | 0.00 | −0.04 | 0.00 | −8.92 | −8.42 | −7.31 | −4.96 | −4.56 | −6.96 | −7.37 |
Triglycerides: TAG LLL (R1: C18:2n-6, R2: C18:2n6, R3: C18:2n-6), TAG LOO (R1: C18:2n-6, R2: C18:1n9, R3: C18:1), TAG OOO (R1: C18:1n9, R2: C18:1n9, R3: C18:1n9); Diglycerides: DAG LGL (R1: C18:2n6, R2: C18:2n6), DAG LGO (R1: C18:2n6, R2: C18:1n9), DAG OGO (R1: C18:1n9, R2: C18:1n9); Free Fatty Acids: FFA 18:1n9, FFA 18 2n6 (R1: C18:2n6), FFA 16 (R1: C18:2n6); Phosphatidylethanolamine: PE LL (R1: C18:2n-6, R2: C18:2n6), PE LO (R1: C18:1n9, R2: C18:2n-6); Phosphatidylcholine: PC LL (R1: C18:2n-6, R2: C18:2n6), PC LO (R1: C18:1n9, R2: C18:2n-6); Sterols:Lanosterol, Ergosterol. Polysacharides: 1,6 bd, glucan, 1,4 bd, glucan, chitine. Glycerol. Amined acids: Histidine, Arginine. Sugar: Glucose.