Three-dimensional, quantitative-structure-property-relationship study of aqueous solubility for phenylsulfonyl carboxylates using comparative-molecular- field analysis and comparative-molecular-similarity-indices analysis

Water Environment Research

Volumn 77, Issue 5, 2005, Pages 519-524

  Liu, Xinhui ^a   Yang, Zhifeng ^a   Wang, Liansheng ^b  

^a BEIJING NORMAL UNIVERSITY   (China)

^b NANJING UNIVERSITY   (China)

Author keywords

Aqueous solubility; Comparative molecular field analysis; Comparative molecular similarity indices analysis; Phenylsulfonyl carboxylate; Quantitative structure property relationship; Three dimensional

Indexed keywords

CARBOXYLATION; CORRELATION THEORY; DATA PROCESSING; ELECTRIC FIELDS; MATHEMATICAL MODELS; SOLUBILITY;

ACQUEOUS SOLUBILITY; COMPARATIVE-MOLECULAR-FIELD-ANALYSIS (COMFA); COMPARATIVE-MOLECULAR-SIMILARITY-INDICES ANALYSIS (COMSIA); QUANTITATIVE-STRUCTURE-PROPERTY-RELATIONSHIP; THREE-DIMENSIONAL;

MOLECULAR DYNAMICS;

BENZENESULFONIC ACID DERIVATIVE; CARBOXYLIC ACID DERIVATIVE; PHENYLSULFONYLCARBOXYLIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

SOLUBILITY;

AQUEOUS SOLUTION; ARTICLE; BIODEGRADATION; CALCULATION; CHEMICAL STRUCTURE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; CORRELATION COEFFICIENT; ELECTRIC FIELD; EVALUATION; GEOMETRY; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR MODEL; PARAMETER; PHYSICAL CHEMISTRY; POLLUTANT; PREDICTION; PRIORITY JOURNAL; QUALITY CONTROL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOLUBILITY; SOLVATION; STEREOCHEMISTRY; STRUCTURE ANALYSIS; TECHNIQUE;

EID: 25644451928     PISSN: 10614303     EISSN: None     Source Type: Journal    
DOI: 10.2175/106143005X67430     Document Type: Article

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