Abstract:
:Based on the modified linear solvation energy relationship (MLSER) model and quantum chemical descriptors computed at HF/STO-3G, HF/LANL2DZ, B3LYP/LANL2D and B3LYP/6-31G* levels, different quantitative structure-property relationships (QSPRs) to the aqueous solubility (lgSw) of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxylates were obtained. It is suggested that the eight models developed in the present study all have good correlation and relatively small error, in which the model with four variables, the most positive formal charge (qH+), molecular volume (Vi), melting point (mp) and free energy (G0) as descriptors obtained from B3LYP/6-31G* level, exhibited the best optimum correlation (r2=0.9743 and q2=0.9644, respectively) and smallest error, and thus are advantageous to other models. It was also found that molecular volume is the most significant factor influencing lgSw. The lgSw increased with increasing qH+ and G0, while decreased with increasing Vi and mp. The MLSER model achieved from ab initio calculation is better than that from the semiempirical AM1 method.
journal_name
Chemospherejournal_title
Chemosphereauthors
Wang Z,Han X,Zhai Zdoi
10.1016/j.chemosphere.2005.04.104subject
Has Abstractpub_date
2006-01-01 00:00:00pages
349-56issue
3eissn
0045-6535issn
1879-1298pii
S0045-6535(05)00712-5journal_volume
62pub_type
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