Table 4.
Experimental and predicted values of LogS on the blind set for solubility.
| Molecule Name | Observed LogS | Predicted LogS |
|---|---|---|
| Dicofol | −0.2 | 0.16 |
| 1,1,2,2-Tetrachloroethane | −2.45 | −3.18 |
| 1,1-Dichloroethane | −4.883 | −3.32 |
| 1,1,2-Trichloroethane | −5.08 | −4.77 |
| 1,2-Diphenylhydrazine | −5.16 | −3.66 |
| 1-Bromopropane | −7.21 | −7.38 |
| Tefluthrin | −2.38 | −2.34 |
| 1,2,4-Trichlorobenzene | −1.219 | −2.15 |
| Benzo[e]pyrene | 0.64 | 0.08 |
| 2,4-Dichlorophenoxyacetic acid | −2.478 | −2.82 |
| Dapsone | −2.507 | −2.29 |
| Pyrene | −4.71 | −4.55 |
| Styrene | −2.92 | −3.36 |
| Hexachlorobutadiene | −3.26 | −3.39 |
| Alprazolam | −3.48 | −2.67 |
| Prochlorperazine | −4.19 | −4.32 |
| Meperidine | −3.27 | −3.74 |
| Imipramine | −2.77 | −2.86 |
| Metharbital | −4.92 | −4.17 |
| Cimetidine | −1.75 | −1.38 |
| Procaine | −3.18 | −2.85 |
| Diazepam | −3.752 | −3.83 |
| Nitrazepam | −2.635 | −2.14 |
| Strychnine | −4.4 | −4.63 |
| Bromadiolone | −3.54 | −2.72 |
| Pentane | −3.96 | −4.22 |
| 2,3-Dimethylpentane | −2.144 | −1.88 |
| 3,3-Dimethylpentane | −5.666 | −6.28 |
| 2,2,3-Trimethylbutane | −1.89 | −2.59 |
| 2-Methylheptane | −4.61 | −3.79 |
| 2-Pentene | −2.617 | −3.10 |
| 2-Methyl-1-butene | −2.73 | −2.30 |
| Isopropylbenzene | −5.28 | −4.12 |
| 2-Nitrophenol | −4.23 | −4.12 |
| 4-Aminophenol | −8.23 | −8.11 |
| Benfluralin | −7.8 | −8.11 |
| Chlorpyrifos-methyl | −0.77 | −3.38 |
| Iprodione | −6.74 | −6.66 |
| Niclosamide | −8.65 | −7.77 |
| Oxadiazon | −2.7 | −1.57 |
| Prometon | −3.28 | −2.78 |
| 4-Phenylphenol | −6.8 | −6.62 |
| Propylparaben | −2.09 | −2.91 |
| Adenine | −2.338 | −3.27 |
| Cholic acid | −1.74 | −1.90 |
| D-Fructose | −1.29 | −1.25 |
| L-Tryptophan | −4.7 | −4.58 |
| Succinic acid | −3.42 | −3.12 |
| Atrazine | −4.376 | −3.61 |
| Clomazone | −4.38 | −4.89 |
| Diphenylamine | −2.75 | −2.52 |
| Ethofumesate | −2.48 | −2.31 |
| Ethylenethiourea | −8.19 | −8.14 |
| Fenarimol | −4.28 | −3.98 |
| 3-Chlorobiphenyl | −2.82 | −2.57 |
| Oryzalin | −1.73 | −1.61 |
| Picloram | −4.88 | −4.81 |
| Terbacil | −1.57 | −2.18 |
| Dodecanoic acid | −4.36 | −3.95 |
| Equilin | −1.74 | −1.24 |
| Griseofulvin | −7.321 | −5.84 |
| Estrone | −1.35 | −2.85 |
| Hydroxyurea | −3.59 | −3.96 |
| 1-Hexadecanol | −8.6 | −6.74 |
| Coumarin | −6.19 | −2.71 |
| Benzoin | −3.51 | −3.54 |
| 1-Nitronaphthalene | 1.12 | 0.63 |
| 2,3′,4,4′-Tetrachlorobiphenyl | −2.82 | −3.01 |
| 2,2′,3,4,5-Pentachlorobiphenyl | −3.32 | −3.24 |
| 1,2-Dibromo-3-chloropropane | −1.89 | −2.23 |
| 2,2′,3,3′,6,6′-Hexachlorobiphenyl | −0.8 | −0.24 |
| Vinyl chloride | −5.53 | −5.45 |
| Tetracene | −3.6 | −4.18 |
| Triphenylene | −2.23 | −1.69 |
| Dichlorprop | −5.69 | −4.66 |
| 2-Methyl-4-chlorophenoxyacetic acid | −3.85 | −2.90 |
| Alachlor | −3.8 | −3.58 |
| Amygdalin | −1.4 | −2.25 |
| Mirex | −2.183 | −2.11 |
| Asulam | −7.8 | −6.72 |
| Benfuracarb | −4.62 | −4.01 |
| Benomyl | −4.45 | −7.01 |
| Carbaril | −2.54 | −2.51 |
| Chlorbufam | −7.26 | −5.66 |
| 2,4-Dinitrophenol | −2.85 | −3.21 |
| Dioxacarb | −3.37 | −4.22 |
| Benzo[a]pyrene | −4.82 | −4.75 |
| Pyrolan | −1.48 | −1.47 |
| Ethylbenzene | −0.71 | −0.76 |
| Benzo[b]fluoranthene | −1.66 | −2.38 |