Compatibility of functional groups in K[sup ow]-based QSARs: Application to nitro compounds

Journal Article · Fri Oct 01 00:00:00 EDT 1993 · Environmental Toxicology and Chemistry; (United States)

DOI:https://doi.org/10.1002/etc.5620121011· OSTI ID:5814575

Banerjee, S; Williams, C L ^[1]

---

1. 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

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