Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.
Compound
| ID: | 10 | |
|---|---|---|
| Name: | p-Ethylphenol | |
| Description: | ||
| Labels: | ||
| CAS: | 29471-88-3 | |
| InChi Code: | InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 777.75 |
experimental value |
| 601.19 |
Eq.3: Phenols with positive LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021977 | US EPA CompTox Dashboard |