WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS | Zendy

Oman Zuas | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS

Author(s) -

Oman Zuas

Publication year - 2010

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.21650

Subject(s) - quantitative structure–activity relationship , chemistry , solubility , correlation coefficient , aqueous solution , hydrocarbon , predictability , thermodynamics , computational chemistry , organic chemistry , stereochemistry , mathematics , statistics , physics

The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon compounds (CHC's). The obtained QSPR model is predictive and only requires four WHIM-3D descriptors in the calculation. The correlation equation of the model that is based on a training set of 50 CHC's compound has statistical parameters: standard coefficient correlation (R2) = 0.948; cross-validated correlation coefficients (Q2) = 0.935; Standard Error of Validation (SEV) = 0.35; and average absolute error (AAE) = 0.31. The application of the best model to a testing set of 50 CHC's demonstrates a reliable result with good predictability. Besides, it was possible to construct new model by applying WHIM-3D-QSPR approach without require any experimental physicochemical properties in the calculation of aqueous solubility. Keywords: WHIM-3D; QSPR; aqueous solubility; - Log Sw, chlorinated hydrocarbons, CHC's

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research