Compatibility of functional groups in K[sup ow]-based QSARs: Application to nitro compounds
Journal Article
·
· Environmental Toxicology and Chemistry; (United States)
- Inst. of Paper Science and Technology, Atlanta, GA (United States)
Nitro compounds are particular difficult to handle in simple K[sup ow]-based QSARs, owing to differences in their lipid-phase activity coefficients. These differences can be corrected, in part, through inclusion of a term in octanol solubility. A procedure for identifying potentially incompatible groups in a given QSAR is suggested. The quality of a QSAR is best if the interactions of the functional groups involved with octanol fall within a narrow range. These interactions are easily calculated by the UNIFAC method.
- OSTI ID:
- 5814575
- Journal Information:
- Environmental Toxicology and Chemistry; (United States), Vol. 12:10; ISSN 0730-7268
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
54 ENVIRONMENTAL SCIENCES
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
FISHES
SENSITIVITY
NITRO COMPOUNDS
STRUCTURE-ACTIVITY RELATIONSHIPS
TOXICITY
OCTANOLS
WATER POLLUTION
ALCOHOLS
ANIMALS
AQUATIC ORGANISMS
HYDROXY COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
POLLUTION
VERTEBRATES
540320* - Environment
Aquatic- Chemicals Monitoring & Transport- (1990-)
560300 - Chemicals Metabolism & Toxicology
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
FISHES
SENSITIVITY
NITRO COMPOUNDS
STRUCTURE-ACTIVITY RELATIONSHIPS
TOXICITY
OCTANOLS
WATER POLLUTION
ALCOHOLS
ANIMALS
AQUATIC ORGANISMS
HYDROXY COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
POLLUTION
VERTEBRATES
540320* - Environment
Aquatic- Chemicals Monitoring & Transport- (1990-)
560300 - Chemicals Metabolism & Toxicology