Table V.
List of first and second most important variables of the models for predicting the shape of crystals crystallised from individual solvents
| Crystallisation solvents | The most important variables of each model | ||
|---|---|---|---|
| Variable group 1: All solvent descriptors | Variable group 2: Atom counts / bond counts + pharmacophore features | Variable group 3: Physical properties | |
| Solvents where the crystals were 100% accurately predicted by the models | |||
| 1,2-Dichloroethane |
1. number of rings 2. adjacency matrix |
1. no. of rigid bonds 2. atom count |
1. aqueous solubility 2. molecular refractivity |
| Chloroform |
1. adjacency matrix 2. number of rings |
1. no. of rigid bonds 2. no. of single bonds |
1. aqueous solubility 2. molecular refractivity |
| Ethanol |
1. adjacency matrix 2. number of rings |
1. no. of rigid bonds 2. no. of single bonds |
1. aqueous solubility 2. molecular refractivity |
| Trichloroethylene |
1. adjacency matrix 2. number of rings |
1. no. of rigid bonds 2. no. of single bonds |
1. aqueous solubility 2. molecular refractivity |
| Aniline |
1. adjacency matrix 2. number of rings |
1. no. of single bonds 2. no. of rigid bonds |
1. aqueous solubility 2. bpol# |
| Anisole |
1. number of rings 2. distance Matrix |
1. no. of rigid bonds 2. no. of single bonds |
1. aqueous solubility 2. molecular refractivity |
| Toluene |
1. adjacency matrix 2. number of rings |
1. no. of single bonds 2. no. of rigid bonds |
1. aqueous solubility 2. molecular refractivity |
| Solvents where the crystals were incorrectly predicted by the models | |||
| 1-Chlorobutane |
1. number of rings 2. adjacency matrix |
1. no. of rigid bonds 2. no. of single bonds |
1. aqueous solubility 2. bpol# |
| 1-Octanol |
1. chi1_C* 2. zagreb$ |
1. no. of heavy atoms 2. no. of rigid bonds |
1. aqueous solubility 2. van der Waals volume |
| Triethylamine |
1. distance matrix 2. molecular refractivity |
1. no. of single bonds 2. no. of rigid bonds |
1. molecular refractivity 2. van der Waals volume |
| Methyl acetate |
1. distance matrix 2. adjacency matrix |
1. no. of rigid bonds 2. no. of rings |
1. van der Waals volume 2. molecular refractivity |
| Nitromethane |
1. adjacency matrix 2. number of rings |
1. no. of rigid bonds 2. atom count |
1. bpol# 2. aqueous solubility |