Table 1 QSPR models for skin permeability (Kp) coefficient prediction using data extracted from HuskinDB, as related to a compound’s partition coefficient (logP), topological surface area (TPSA) and molecular volume (MV).
Skin Souce | Skin Type | Donor Conc. | Exp. Temp (°C) | No. of cmpds | R2 | Equation |
|---|---|---|---|---|---|---|
Breast | Epidermis | Diluted | 36–40 | 9 | 0.9839 | LogKp = −2.869 - 0.406 LogP - 0.143 TPSA + 0.021 MV |
Breast | Epidermis + Dermis | Saturated | 36–40 | 6 | 0.8321 | LogKp = −3.083 - 0.728 LogP - 0.168 TPSA + 0.043 MV |
Breast | Epidermis + Dermis | Diluted | 20–25 | 4 | 0.9703 | LogKp = −4.993 - 0.808 LogP - 0.168 TPSA + 0.033 MV |
Breast | Epidermis + Dermis | Diluted | 31–35 | 20 | 0.5464 | LogKp = −4.406 - 0.514 LogP - 0.004 TPSA - 0.006 MV |
Breast | Epidermis + Dermis | Diluted | 36–40 | 5 | 0.8747 | LogKp = −6.297 - 3.151 LogP - 0.424 TPSA + 0.128 MV |
Abdomen | Epidermis | Saturated | 20–25 | 10 | 0.9595 | LogKp = −5.203 + 7.125 LogP + 0.525 TPSA - 0.236 MV |
Abdomen | Epidermis | Saturated | 26–30 | 8 | 0.9772 | LogKp = −6.875 + 1.410 LogP + 0.206 TPSA - 0.059 MV |
Abdomen | Epidermis | Diluted | 20–25 | 36 | 0.8545 | LogKp = −6.052 + 0.777 LogP - 0.004 TPSA - 0.008 MV |
Abdomen | Epidermis | Diluted | 26–30 | 2 | N/A | LogKp = −6.477 + 1.467 LogP + 0.220 TPSA - 0.051 MV |
Abdomen | Epidermis | Diluted | 31–35 | 36 | 0.7102 | LogKp = −5.788 + 0.099 LogP - 0.028 TPSA + 0.008 MV |
Abdomen | Epidermis | Diluted | 36–40 | 43 | 0.1619 | LogKp = −6.231 + 0.211 LogP - 0.006 TPSA - 0.001 MV |
Abdomen | Dermis | Saturated | 20–25 | 8 | 0.9737 | LogKp = −6.277 + 1.778 LogP + 0.226 TPSA - 0.077 MV |
Abdomen | Dermis | Diluted | 20–25 | 16 | 0.8334 | LogKp = −4.584 + 0.931 LogP + 0.019 TPSA - 0.020 MV |
Abdomen | Dermis | Diluted | 31–35 | 6 | 0.9393 | LogKp = −1.784 + 2.499 LogP + 0.040 TPSA - 0.081 MV |
Abdomen | Epidermis + Dermis | Saturated | 26–30 | 4 | 0.5268 | LogKp = −7.599 - 1.743 LogP - 0.113 TPSA + 0.045 MV |
Abdomen | Epidermis + Dermis | Diluted | 20–25 | 4 | 0.9916 | LogKp = −2.586 + 2.453 LogP - 0.082 TPSA - 0.053 MV |
Abdomen | Epidermis + Dermis | Diluted | 26–30 | 8 | 0.8166 | LogKp = −5.361 + 0.400 LogP - 0.025 TPSA - 0.001 MV |
Abdomen | Epidermis + Dermis | Diluted | 31–35 | 45 | 0.1422 | LogKp = −6.129 + 0.193 LogP + 0.004 TPSA - 0.006 MV |
Abdomen | Epidermis + Dermis | Diluted | 36–40 | 14 | 0.9734 | LogKp = −6.960 + 0.975 LogP - 0.004 TPSA - 0.005 MV |
Abdomen | Stratum corneum | Diluted | 26–30 | 3 | 1 | LogKp = −5.695 - 1.147 LogP - 0.137 TPSA + 0.047 MV |
Abdomen | Stratum corneum | Diluted | 31–35 | 3 | 1 | LogKp = −6.009 - 0.043 LogP - 0.036 TPSA + 0.008 MV |
Thigh | Epidermis | Diluted | 31–35 | 3 | 1 | LogKp = −13.211 - 1.366 LogP + 0.031 TPSA + 0.031 MV |
Thigh | Epidermis | Diluted | 36–40 | 3 | 1 | LogKp = −11.084 - 1.472 LogP - 0.144 TPSA + 0.043 MV |
Thigh | Epidermis + Dermis | Diluted | 20–25 | 5 | 0.9344 | LogKp = 2.734 + 3.503 LogP + 0.007 TPSA - 0.088 MV |
Thigh | Epidermis + Dermis | Diluted | 26–30 | 17 | 0.6139 | LogKp = −6.826 + 0.656 LogP + 0.006 TPSA - 0.006 MV |
Thigh | Epidermis + Dermis | Diluted | 31–35 | 3 | 1 | LogKp = −4.001 + 0.309 LogP - 0.085 TPSA + 0.031 MV |
Thigh | Epidermis + Dermis | Diluted | 36–40 | 21 | 0.3329 | LogKp = −6.876 + 0.566 LogP - 0.002 TPSA - 0.002 MV |
