Predicting PBT and CMR properties of substances of very high concern (SVHCs) using QSAR models, and application for K-REACH
| العنوان: | Predicting PBT and CMR properties of substances of very high concern (SVHCs) using QSAR models, and application for K-REACH |
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| المؤلفون: | Byongcheun Lee, Ki-Tae Kim, Jin-Sung Ra, Joonsik Moon |
| المصدر: | Toxicology Reports Toxicology Reports, Vol 7, Iss, Pp 995-1000 (2020) |
| بيانات النشر: | Elsevier BV, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | QMRF, QSAR model reporting format, SVHCs, substances of very high concern, Health, Toxicology and Mutagenesis, 010501 environmental sciences, Toxicology, 01 natural sciences, US EPA, United States Environmental Protection Agency, WoE, weight of evidence, AD, applicability domain, 0302 clinical medicine, EPI, estimation programs interface, PBT, persistent, bioaccumulative and toxic, CMR, K-REACH, REACH, registration, evaluation, authorization and restriction of chemicals, PBT, Mathematics, CAS, chemicals abstracts service, EDC, endocrine disrupting chemicals, FP, false positive, Toxicity data, QSAR, Regular Article, PFCAs, perfluorinated carboxylic acids, Bioaccumulation, CAESAR, Computer Assisted Evaluation of industrial chemical Substances According to Regulations, TP, ture positive, Quantitative structure–activity relationship, BCF, bioconcentration factor, Kow, octanol-water coefficient, SVHCs, SMILES, simplified molecular-input line-entry system, 03 medical and health sciences, LAZAR, lazy structure–activity relationships, lcsh:RA1190-1270, GHS, globally harmonized system of classification and labelling of chemicals, FN, false negative, SA, structure alters, UVCBs, complex reaction products or biological materials, lcsh:Toxicology. Poisons, 0105 earth and related environmental sciences, Weight of evidence, CMR, carcinogenic, mutagenic or toxic for reproduction, PFDA, nonadecafluorodecanoic acid, TN, ture negative, ECHA, European Chemical Agency, QSAR, quantitative structure-activity relationship, AFC, atom/fragment contribution, DSSTox, distributed structure-searchable toxicity, Chemical regulation, Biochemical engineering, QPRF, QSAR prediction reporting format, 030217 neurology & neurosurgery |
| الوصف: | Highlights • BIOWIN is effective for predicting persistence and bioaccumulation. • Toxtree is effective for predicting carcinogenicity and mutagenicity. • WoE approach enhances the sensitivity. • It is recommended to set a conservative criteria of log Kow more than 4.5 in K-REACH. Quantitative structure-activity relationship (QSAR) models have been applied to predict a variety of toxicity endpoints. Their performance needs to be validated, in a variety of cases, to increase their applicability to chemical regulation. Using the data set of substances of very high concern (SVHCs), the performance of QSAR models were evaluated to predict the persistence and bioaccumulation of PBT, and the carcinogenicity and mutagenicity of CMR. BIOWIN and Toxtree showed higher sensitivity than other QSAR models – the former for persistence and bioaccumulation, the latter for carcinogenicity. In terms of mutagenicity, the sensitivities of QSAR models were underestimated, Toxtree was more accurate and specific than lazy structure–activity relationships (LAZARs) and Computer Assisted Evaluation of industrial chemical Substances According to Regulations (CAESAR). Using the weight of evidence (WoE) approach, which integrates results of individual QSAR models, enhanced the sensitivity of each toxicity endpoint. On the basis of obtained results, in particular the prediction of persistence and bioaccumulation by KOWWIN, a conservative criterion is recommended of log Kow greater than 4.5 in K-REACH, without an upper limit. This study suggests that reliable production of toxicity data by QSAR models is facilitated by a better understanding of the performance of these models. |
| تدمد: | 2214-7500 |
| DOI: | 10.1016/j.toxrep.2020.08.014 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a090c1779ecdb79e21c63fbb1a1522b3 https://doi.org/10.1016/j.toxrep.2020.08.014 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....a090c1779ecdb79e21c63fbb1a1522b3 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 22147500 |
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| DOI: | 10.1016/j.toxrep.2020.08.014 |