Linear QSAR regression models for the prediction of bioconcentration factors by physicochemical properties and structural theoretical molecular descriptors

Chemosphere

Volumn 67, Issue 2, 2007, Pages 351-358

  Papa, E ^a   Dearden, J C ^b   Gramatica, P ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

^b School of Pharmacy and Chemistry   (United Kingdom)

Author keywords

Applicability domain; BCF; External statistical validation; Hydrophobic compounds; QSAR

Indexed keywords

BIODIVERSITY; COMPUTER SOFTWARE; CONCENTRATION (PROCESS); MATHEMATICAL MODELS; REGRESSION ANALYSIS; TOXIC MATERIALS;

APPLICABILITY DOMAIN; BIOCONCENTRATION FACTOR (BCF); EXTERNAL STATISTICAL VALIDATION; HYDROPHOBIC COMPOUNDS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR);

WATER POLLUTION;

BROMINE; CHLORINE; DYE; OCTANOL; WATER;

BIODIVERSITY; COMPUTER SOFTWARE; CONCENTRATION (PROCESS); MATHEMATICAL MODELS; REGRESSION ANALYSIS; TOXIC MATERIALS; WATER POLLUTION;

BIOACCUMULATION; FISH; GENETIC ALGORITHM; HYDROPHOBICITY; LEAST SQUARES METHOD; MOLECULAR ANALYSIS; PHYSICOCHEMICAL PROPERTY; PREDICTION; REGRESSION ANALYSIS; TOXIC SUBSTANCE; TOXICOLOGY;

AQUATIC ENVIRONMENT; ARTICLE; BIOACCUMULATION; CALCULATION; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONTROLLED STUDY; GENETIC ALGORITHM; GENETIC VARIABILITY; HYDROPHOBICITY; LINEAR REGRESSION ANALYSIS; NONHUMAN; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; POLLUTION; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; SOLUBILITY; VALIDATION STUDY;

EID: 33846242531     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2006.09.079     Document Type: Article

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