Abstract:
:In this paper, environmentally key properties including aqueous solubilities (S(W)), vapor pressures (V(P)), sorption coefficients (K(OC)), octanol-water (K(OW)), octanol-air (K(OA)) and air-water (K(AW)) partition coefficients of 53 phthalates are studied by the quantitative structure-property relationship models by means of previously proposed Lu index. Reliable models are obtained to estimate Log S(W), solubility in air (Log S(A)), Log K(OC) and Log K(OW) for phthalates with the correlation coefficients of estimations (R) being 0.9869, 0.9461, 0.8880 and 0.9836, and the standard errors being 0.44, 0.27, 0.52 and 0.40, respectively. The predictive ability of the constructed models is demonstrated by the correlation coefficients (R(CV)) in the leave-one-out cross validation procedures being 0.9709, 0.9218, 0.8089 and 0.9784, and the corresponding standard errors (s(CV)) being 0.47, 0.34, 0.67 and 0.47, respectively. The properties of K(AO) and K(AW) for the phthalates are calculated by the predicted S(W), S(A), and K(OW) values.
journal_name
Bull Environ Contam Toxicoljournal_title
Bulletin of environmental contamination and toxicologyauthors
Lu Cdoi
10.1007/s00128-009-9728-2subject
Has Abstractpub_date
2009-08-01 00:00:00pages
168-73issue
2eissn
0007-4861issn
1432-0800journal_volume
83pub_type
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