Quantitative structure-activity relationship prediction of carcinogenicity of N-nitroso compounds based on category approach and read-across
10.3760/cma.j.issn.0253-9624.2017.07.009
- VernacularTitle: 基于分类和交叉参照的改良量化构效关系预测N-亚硝基化学物的致癌性
- Author:
Qianqian LIANG
1
;
Weiwei ZHENG
;
Gengsheng HE
;
Weidong QU
Author Information
1. School of Public Health, Fudan University, Key Laboratory of the Public Health and Safety, Ministry of Education, Shanghai 200032, China
- Publication Type:Journal Article
- Keywords:
Classification;
Quantitative structure-activity relationship;
Nitroso compounds;
Read-across
- From:
Chinese Journal of Preventive Medicine
2017;51(7):621-627
- CountryChina
- Language:Chinese
-
Abstract:
Objective:New quantitative structure-activity relationship (QSAR) method was used to predict N-nitroso compounds (NOCs) carcinogenicity. This could provide evidences for health risk assessment of the chemicals.
Methods:Total 74 chemical substances of NOCs were included as target chemicals for this validation study by using QSAR Toolbox based on category approach and read-across. The included 74 NOCs were categorized and subcategorized respectively using "Organic functional groups, Norbert Haider " profiler and "DNA binding by OASIS V.1.1" profiler. Carcinogenicity of rat were used as target of prediction, the carcinogenicity
results:of analogues in chemical categories were cross-read to obtain the carcinogenic predictive results of the target chemicals. Results 74 NOCs included 26 nonclic N-nitrosamines, 24 cyclic N-nitrosamines and 24 N-nitrosamides The sensitivity, specificity and concordance of the category approach and read-across for predicting carcinogenicity of 74 NOCs were 75% (48/64), 70%(7/10) and 74% (55/74) respectively. The concordance for noncyclic N-nitrosamines, cyclic N-nitrosamines and N-nitrosamides were 88% (23/26), 71% (17/24) and 63% (15/24) respectively.
Conclusion:QSAR based on category approach and read-across is good for prediction of NOCs carcinogenicity, and can be used for high-throughput qualitative prediction of NOCs carcinogenicity.
