表3.
log D-log kw-IP模型的外部验证
| Compound | log D7.0 | Errors | ||||
|---|---|---|---|---|---|---|
| SFM/SSM(a) | IP-RPLC(c) | ACD/Labs(d) | 1 | 2 | ||
| Pentachlorophenol | 2.80 | 2.52 | 3.20 | |||
| Benzoic acid | -0.93 | -0.97 | -1.12 | -0.04 | -0.15 | |
| 3,5-Dicarbomethoxybenzenesulfonic acid | -1.53(b) | -1.47 | -3.23 | 0.06 | -1.70 | |
(a) literature SFM/SSM data obtained from database module of ACD/Labs software; (b) predicted by model (5) using IS-RPLC method in this work; (c) predicted by model (6) using IP-RPLC method in this work; (d) calculated values using ACD/Labs software V11.02 (© 1994-2021 ACD/Labs). Errors: 1. log D7.0 (IP-RPLC)-log D7.0 (SFM/SSM); 2. log D7.0 (ACD/Labs)-log D7.0 (SFM/SSM).