Phenothiazine derivatives present a robust analysis system for experimental solubility determination in all states of charge. The QSPR models were only moderately successful in predicting solubility of an unknown PT compound. Modeling solubility of a fairly complex molecular set with only a few descriptors is difficult.
Significance and Impact
30 differently functionalized PT derivatives used to understand the impact of molecular structure and chemical environment on solubility as a function of state of charge. NMR method presented in the study can be used as a high-throughput technique providing opportunities for automated experiments to determine solubility. Examination of molecular descriptors selected by the QSPR models provide hints about the factors affecting solubility.
- Synthesized the neutral and charged forms of PT derivatives
- Determined their solubility in all states of charge using NMR method
- Examined solubility trends for these PT derivatives using QSPR models
- Multiple linear regression models were used to correlate these properties starting with a large set of molecular descriptors. Final QSPR models included four-to-six molecular descriptors, which were used to rationalize the data