Ten kinds of general partition coefficient (octanol/water) prediction software (ALOGPs, AC logP, AB/LogP, COSMOFraq, miLogP, ALOGP, MLOGP, KOWWIN, XLOGP2, and XLOGP3) provided by Virtual Computational Chemistry Laboratory is introduced. Using 105 kinds of organic pollutants listing in the National Recommended Water Quality Criteria of USEPA as a test set, paired t-test and liner regression method are performed on the predictive values and experimental values. The paired t-test results show that there is no significant difference between predictive values and experimental values for ALOGPs, AC logP, AB/LogP, and KOWWIN. The corresponding p-values are 0.26517, 0.08149, 0.43717, and 0.89145, respectively. The results of liner regression method indicate that the ALOGPs and KOWWIN are more accurate predictors than other software. For ALOGPs, the correlation coefficient between predictive values and experimental values is 0.9919. The slope and the intercept of the fitting curve are 0.9765 and 0.0564, respectively. For KOWWIN, the correlation coefficient is 0.9884. The slope and the intercept of the fitting curve are 0.9982 and 0.0102, respectively. Since the ALOGPs has a more user friendly interface, more convenient operation, more methods for entering input data, is able to free online perform, and provides the average lgP value of 10 kinds of software, therefore the ALOGPS has advantage over KOWWIN.
SHANG Zhaocong;HE Shaopeng
. Comparison of Softwares Used for Predicting Partition Coefficient (n-Octanol/Water) of Organic Contaminants[J]. Science & Technology Review, 2012
, 30(19)
: 63
-69
.
DOI: 10.3981/j.issn.1000-7857.2012.19.010