[Research on quantitative structure-property relationships for n-octanol/water partition coefficients of phthalic acid esters].
Quantum chemical parameters based on the PM3 method were calculated for phthalic acid esters (PAEs). Using partial least squares (PLS) algorithm, a quantitative structure-property relationships (QSAR) model for the n-octanol/water partition coefficients (K(ow)) of PAEs was developed. The result indicates that the model has a good stability and predicting ability. It can be concluded from this study that the main factors affecting IgK(ow) of PAEs are total energy (TE), relative molecular weight (M(r)), average molecular polarizability (alpha) and standard heat of formation (deltaH(f)). The IgK(ow) values increase with increasing M(r) and a values. In contrast, increasing TE and deltaH(f) values leads to the decrease of IgK(ow).
Long
Xing-Xing
XX
The State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875, China.
Niu
Jun-Feng
JF
Shi
Shu-Qiong
SQ
D020003:1-Octanol / Q000737:chemistry*; D004785:Environmental Pollutants / Q000032:analysis / Q000737:chemistry; D004952:Esters; D008956:Models, Chemical; D010795:Phthalic Acids / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D014867:Water / Q000737:chemistry*
D004785:Environmental Pollutants; D004952:Esters; D010795:Phthalic Acids; D014867:Water; C032279:phthalic acid; D020003:1-Octanol